Bentazepam

Synonyms: Bentazepam, "Thiadipone", "Tiadipone", "6,7-Tetramethylene-5-phenyl-1,2-dihydro-3H-thieno(2,3-e)(1,4)diazepin-2-one", "1,3,6,7,8,9-Hexahydro-5-phenyl-2H-(1)benzothieno(2,3-e)-1,4-diazepin-2-one", "Bentazepamum", "5-Phenyl-1,2,3,4,7,9-hexahydro-10-thia-6,9-diaza-benzo[a]azulen-8-one", "5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one"

Source: Bentazepam is a benzodiazepine that has hypnotic, anticonvulsant and anxiolytic activity.

Identifiers:

IUPAC Name: 5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CAS Number: 29462-18-8
PubChem ID: 135412795
InChiKey: AIZFEOPQVZBNGH-UHFFFAOYSA-N
Canonical SMILES: C1CCC2=C(C1)C3=C(S2)NC(=O)CN=C3C4=CC=CC=C4

Structural Properties:

Molecular Formula: C₁₇H₁₆N₂OS
Molecular Weight: 296,400

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 21

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3D structure (.sdf)
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Evidence Supporting This Chemical as an Emerging Contaminant

Syakti, A. D., Ahmed, M. M., Hidayati, N. V., Hilmi, E., Sulystyo, I., Piram, A., & Doumenq, P. (2013). Screening of emerging pollutants in the mangrove of Segara Anakan Nature Reserve, Indonesia. IERI Procedia, 5, 216-222.

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2D-structure

3D-structure