ISDA: 9ZXD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C42

IUPAC Name: butyl [3-{4-[(2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]phenyl}-5-(2-methylpropyl)thiophene-2-sulfonyl]carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnc2c(c1)ncn2Cc1ccc(-c2ccsc2)cc1

InChI: InChI=1S/C17H13N3S/c1-2-16-17(18-8-1)20(12-19-16)10-13-3-5-14(6-4-13)15-7-9-21-11-15/h1-9,11-12H,10H2

InChI Key: PNXALAMVQUXENU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C30 H38 N4 O4 S2

Molecular weight: 582.777

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 17

Heavy Atoms: 40

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	butyl [3-{4-[(2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]phenyl}-5-(2-methylpropyl)thiophene-2-sulfonyl]carbamate
OpenEye OEToolkits	3.1.0.0	butyl ~{N}-[3-[4-[(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(NC(=O)OCCCC)c1sc(cc1c1ccc(Cn2c3nc(C)cc(C)c3nc2CC)cc1)CC(C)C
InChI	InChI	1.06	InChI=1S/C30H38N4O4S2/c1-7-9-14-38-30(35)33-40(36,37)29-25(17-24(39-29)15-19(3)4)23-12-10-22(11-13-23)18-34-26(8-2)32-27-20(5)16-21(6)31-28(27)34/h10-13,16-17,19H,7-9,14-15,18H2,1-6H3,(H,33,35)
InChIKey	InChI	1.06	RINPELQWLUGERM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCOC(=O)N[S](=O)(=O)c1sc(CC(C)C)cc1c2ccc(Cn3c(CC)nc4c(C)cc(C)nc34)cc2
SMILES	CACTVS	3.385	CCCCOC(=O)N[S](=O)(=O)c1sc(CC(C)C)cc1c2ccc(Cn3c(CC)nc4c(C)cc(C)nc34)cc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCOC(=O)NS(=O)(=O)c1c(cc(s1)CC(C)C)c2ccc(cc2)Cn3c(nc4c3nc(cc4C)C)CC
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCOC(=O)NS(=O)(=O)c1c(cc(s1)CC(C)C)c2ccc(cc2)Cn3c(nc4c3nc(cc4C)C)CC