Chemical identity

RefChem:566550

CAS 1194550-67-8 · C36H30Cl2N2O7S

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-18733
PubChem CID44514948
NameRefChem:566550
CAS RN1194550-67-8
Molecular formulaC36H30Cl2N2O7S
Molecular weight705.60 g/mol
IUPAC name(S)-benzyl 2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate
InChIKeyCWMBPRWSUXTRTQ-PMERELPUSA-N

02Structure identifiers

2D structurePubChem CID 44514948
Two-dimensional chemical structure of RefChem:566550, CAS 1194550-67-8
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 6 rings, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres1
Unassigned stereocentres0
Ring count6
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)C3=C(C=C4CN(CCC4=C3Cl)C(=O)C5=CC6=C(C=C5)C=CO6)Cl
InChINot listed
Formula from structureC36H30Cl2N2O7S
Molecular weight from structure705.60 g/mol

03Stereochemistry

The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.

Defined centres1Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 1194550-67-8 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1194550-67-8 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Lifitegrast

View API and impurity family

Other names

  • Lifitegrast Impurity 3
  • N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine phenylmethyl ester (ACI)
  • Benzyl (S)-2-[[[2-[(benzofuran-6-yl)carbonyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl]carbonyl]amino]-3-[3-(methylsulfonyl)phenyl]propanoate
  • Benzyl (S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate
  • RefChem:566550
  • 871-740-7
  • 1194550-67-8
  • Benzyl (S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4
  • benzyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
  • N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine phenylmethyl ester
  • Lifitegrast Impurity 4
  • C36H30Cl2N2O7S

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources