Chemical identity

(S)-N-(3-Hydroxy-1,2-dimethoxy-10-(methylthio)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)formamide

CAS 113092-25-4 · C20H21NO5S

01Identity

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

Lazychem IDLC-00874
PubChem CID44368984
Name(S)-N-(3-Hydroxy-1,2-dimethoxy-10-(methylthio)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)formamide
CAS RN113092-25-4
Molecular formulaC20H21NO5S
Molecular weight387.45 g/mol
IUPAC name(S)-N-(3-Hydroxy-1,2-dimethoxy-10-(methylthio)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)formamide
InChIKeySAZPMYMWVSJZGB-AWEZNQCLSA-N

02Structure identifiers

2D structurePubChem CID 44368984
2D structure: (S)-N-(3-Hydroxy-1,2-dimethoxy-10-(methylthio)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)formamide, CAS 113092-25-4
Structure of (S)-N-(3-Hydroxy-1,2-dimethoxy-10-(methylthio)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)formamide (CAS 113092-25-4). LazyChem record. Source identity: PubChem CID 44368984. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC20H21NO5S
InChIKeySAZPMYMWVSJZGB-AWEZNQCLSA-N
Ring count3
Defined stereocentres1
Unassigned stereocentres0
SMILESCOC1=C(C=C2CC[C@@H](C3=CC(=O)C(=CC=C3C2=C1OC)SC)NC=O)O
InChIInChI=1S/C20H21NO5S/c1-25-19-16(24)8-11-4-6-14(21-10-22)13-9-15(23)17(27-3)7-5-12(13)18(11)20(19)26-2/h5,7-10,14,24H,4,6H2,1-3H3,(H,21,22)/t14-/m0/s1

03Stereochemistry

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

Defined stereocentres12D structure
Unassigned stereocentres02D structure
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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 113092-25-4 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 113092-25-4 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Thiocolchicoside

View API and impurity family

Other names

No synonyms are listed.

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