ISDA: 9PPL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CIY

IUPAC Name: (2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2sccc2c1

InChI: InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

InChI Key: FCEHBMOGCRZNNI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H16 O5 S

Molecular weight: 308.350

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
OpenEye OEToolkits	3.1.0.0	(2~{S})-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxidanylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C(C)CC(=O)c1cc2cc(OC)c(cc2s1)OC
InChI	InChI	1.06	InChI=1S/C15H16O5S/c1-8(15(17)18)4-10(16)14-6-9-5-11(19-2)12(20-3)7-13(9)21-14/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKey	InChI	1.06	WBHPMBQELUEIIV-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2sc(cc2cc1OC)C(=O)C[C@H](C)C(O)=O
SMILES	CACTVS	3.385	COc1cc2sc(cc2cc1OC)C(=O)C[CH](C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H](CC(=O)c1cc2cc(c(cc2s1)OC)OC)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(CC(=O)c1cc2cc(c(cc2s1)OC)OC)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	134391948
SureChEMBL	SCHEMBL20022251