ISDA: 2GM9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 3TH

IUPAC Name: 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(N[C@@H]1Cc2ccccc2NC1=O)c1cc2ccsc2[nH]1

InChI: InChI=1S/C16H13N3O2S/c20-14-12(7-9-3-1-2-4-11(9)17-14)18-15(21)13-8-10-5-6-22-16(10)19-13/h1-6,8,12,19H,7H2,(H,17,20)(H,18,21)/t12-/m1/s1

InChI Key: HTXPTDWTTWOBJR-GFCCVEGCSA-N

Physiochemical Descriptor:

Formula: C16 H12 Cl N3 O2 S

Molecular weight: 345.803

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 2

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	2-chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
OpenEye OEToolkits	1.5.0	2-chloro-N-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-6H-thieno[3,2-d]pyrrole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2sc1nc(cc1c2)C(=O)NC4C(=O)Nc3ccccc3C4
SMILES_CANONICAL	CACTVS	3.341	Clc1sc2[nH]c(cc2c1)C(=O)N[C@@H]3Cc4ccccc4NC3=O
SMILES	CACTVS	3.341	Clc1sc2[nH]c(cc2c1)C(=O)N[CH]3Cc4ccccc4NC3=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C[C@H](C(=O)N2)NC(=O)c3cc4cc(sc4[nH]3)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)CC(C(=O)N2)NC(=O)c3cc4cc(sc4[nH]3)Cl
InChI	InChI	1.03	InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1
InChIKey	InChI	1.03	LJAHIGGEXIWVJG-LLVKDONJSA-N

Chemical Database Mapping