ISDA: 2WCX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VGC

IUPAC Name: 6-CYCLOHEXYL-4-METHYL-5-PHENYL-4H-THIENO[3,2-B]PYRROLE-2-CARBOXYLIC ACID

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2[nH]c3ccsc3c2C2CCCCC2)cc1

InChI: InChI=1S/C18H19NS/c1-3-7-13(8-4-1)16-17(14-9-5-2-6-10-14)19-15-11-12-20-18(15)16/h2,5-6,9-13,19H,1,3-4,7-8H2

InChI Key: AJRGXSRDRDUZIE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H21 N O2 S

Molecular weight: 339.451

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	6-cyclohexyl-4-methyl-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
OpenEye OEToolkits	1.6.1	6-cyclohexyl-4-methyl-5-phenyl-thieno[4,5-b]pyrrole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1sc2c(c(n(c2c1)C)c3ccccc3)C4CCCCC4
SMILES_CANONICAL	CACTVS	3.352	Cn1c2cc(sc2c(C3CCCCC3)c1c4ccccc4)C(O)=O
SMILES	CACTVS	3.352	Cn1c2cc(sc2c(C3CCCCC3)c1c4ccccc4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	Cn1c2cc(sc2c(c1c3ccccc3)C4CCCCC4)C(=O)O
SMILES	OpenEye OEToolkits	1.6.1	Cn1c2cc(sc2c(c1c3ccccc3)C4CCCCC4)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H21NO2S/c1-21-15-12-16(20(22)23)24-19(15)17(13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,22,23)
InChIKey	InChI	1.03	BNIGSPMLDODEAJ-UHFFFAOYSA-N

Chemical Database Mapping