Structural Complex
Chemical ID: A1DA9
IUPAC Name: (4M)-N-[4-hydroxy-3-(pyrrolidine-1-carbonyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-benzothiophene-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1cc2c(-c3cnc4[nH]ccc4c3)cccc2s1
InChI: InChI=1S/C27H22N4O2S/c32-26(30-20-6-3-5-18(14-20)27(33)31-11-1-2-12-31)24-15-22-21(7-4-8-23(22)34-24)19-13-17-9-10-28-25(17)29-16-19/h3-10,13-16H,1-2,11-12H2,(H,28,29)(H,30,32)
InChI Key: ZYRPWTSMDTXFMD-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C27 H22 N4 O3 S
Molecular weight: 482.554
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 5
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 14.52 (4M)-N-[4-hydroxy-3-(pyrrolidine-1-carbonyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-benzothiophene-2-carboxamide
OpenEye OEToolkits 3.1.0.0 ~{N}-(4-oxidanyl-3-pyrrolidin-1-ylcarbonyl-phenyl)-4-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1-benzothiophene-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(N1CCCC1)c1cc(ccc1O)NC(=O)c1cc2c(cccc2s1)c1cc2cc[NH]c2nc1
InChI InChI 1.06 InChI=1S/C27H22N4O3S/c32-22-7-6-18(13-21(22)27(34)31-10-1-2-11-31)30-26(33)24-14-20-19(4-3-5-23(20)35-24)17-12-16-8-9-28-25(16)29-15-17/h3-9,12-15,32H,1-2,10-11H2,(H,28,29)(H,30,33)
InChIKey InChI 1.06 QKVMLJGYQDIKSM-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Oc1ccc(NC(=O)c2sc3cccc(c4cnc5[nH]ccc5c4)c3c2)cc1C(=O)N6CCCC6
SMILES CACTVS 3.385 Oc1ccc(NC(=O)c2sc3cccc(c4cnc5[nH]ccc5c4)c3c2)cc1C(=O)N6CCCC6
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc(c2cc(sc2c1)C(=O)Nc3ccc(c(c3)C(=O)N4CCCC4)O)c5cc6cc[nH]c6nc5
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(c2cc(sc2c1)C(=O)Nc3ccc(c(c3)C(=O)N4CCCC4)O)c5cc6cc[nH]c6nc5
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