API and parent drug

Arotinolol

CAS 68377-92-4 · C15H21N3O2S3 · 1 related records

01API identity and structure

2D structurePubChem CID 2239
2D structure: Arotinolol, CAS 68377-92-4
Structure of Arotinolol (CAS 68377-92-4). LazyChem record. Source identity: PubChem CID 2239. Confirm the identifiers before analytical use.Download structure image
API / medicine nameArotinolol
CAS RN68377-92-4
PubChem CID2239
Molecular formulaC15H21N3O2S3
Molecular weight371.5 g/mol
IUPAC name5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide
Defined stereocentres0
Unassigned stereocentres1
SMILESCC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O
InChINot listed
InChIKeyBHIAIPWSVYSKJS-UHFFFAOYSA-N

02Stereochemistry

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

Defined stereocentres02D structure
Unassigned stereocentres12D structure
Assignment statusUnassignedExact 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.

03Structural nitrosamine screen

Record-level resultNo candidate is published

No record-level structural candidate is currently published for this identity.

This result does not predict manufacturing conditions, formation, analytical findings or absence of risk. A process-specific assessment is required.

04India status for this compound

The result below applies only to this exact compound identity and CAS number.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESNo exact reviewed identity entry was found. Generic, class, analogue, salt and isomer provisions were not evaluated. Confirm the current official schedule before a regulatory decision.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 68377-92-4 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources