ISDA: 9S4H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JLP

IUPAC Name: 1-(3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)ethanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)CNCCS2

InChI: InChI=1S/C9H11NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10H,5-7H2

InChI Key: SUBDEKBXSIKCSA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H13 N O S

Molecular weight: 207.292

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H13NOS/c1-9(13)12-6-7-14-11-5-3-2-4-10(11)8-12/h2-5H,6-8H2,1H3
InChIKey	InChI	1.06	UREQFTSPNGUYSJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCSc2ccccc2C1
SMILES	CACTVS	3.385	CC(=O)N1CCSc2ccccc2C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCSc2ccccc2C1
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCSc2ccccc2C1

Chemical Database Mapping

Database	Reference ID
PubChem	14670716
SureChEMBL	SCHEMBL7560987