ISDA: 9PEA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CHV

IUPAC Name: 3-(1-benzothiophen-2-yl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCc1cc2ccccc2s1)NCc1ccccc1

InChI: InChI=1S/C18H17NOS/c20-18(19-13-14-6-2-1-3-7-14)11-10-16-12-15-8-4-5-9-17(15)21-16/h1-9,12H,10-11,13H2,(H,19,20)

InChI Key: IHDHRRWOLMNKQN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H19 N O3 S

Molecular weight: 341.424

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-(1-benzothiophen-2-yl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
OpenEye OEToolkits	3.1.0.0	3-(1-benzothiophen-2-yl)-~{N}-[(3-methoxy-4-oxidanyl-phenyl)methyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1ccc(cc1OC)CNC(=O)CCc1cc2ccccc2s1
InChI	InChI	1.06	InChI=1S/C19H19NO3S/c1-23-17-10-13(6-8-16(17)21)12-20-19(22)9-7-15-11-14-4-2-3-5-18(14)24-15/h2-6,8,10-11,21H,7,9,12H2,1H3,(H,20,22)
InChIKey	InChI	1.06	OIJQHFKDHVSQTJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CNC(=O)CCc2sc3ccccc3c2)ccc1O
SMILES	CACTVS	3.385	COc1cc(CNC(=O)CCc2sc3ccccc3c2)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cc(ccc1O)CNC(=O)CCc2cc3ccccc3s2
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cc(ccc1O)CNC(=O)CCc2cc3ccccc3s2