ISDA: 12CV

A1DBX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DBX

IUPAC Name: (4M)-N-[3-(dimethylcarbamoyl)-4-hydroxyphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-1lambda~4~-benzothiophene-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)C1=[SH]c2cccc(-c3cnc4[nH]ccc4c3)c2C1

InChI: InChI=1S/C22H17N3OS/c26-22(25-16-5-2-1-3-6-16)20-12-18-17(7-4-8-19(18)27-20)15-11-14-9-10-23-21(14)24-13-15/h1-11,13,27H,12H2,(H,23,24)(H,25,26)

InChI Key: BXKYOKDXVSQAAC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H22 N4 O3 S

Molecular weight: 458.532

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4M)-N-[3-(dimethylcarbamoyl)-4-hydroxyphenyl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-1lambda~4~-benzothiophene-2-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[3-(dimethylcarbamoyl)-4-oxidanyl-phenyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-3~{H}-1-benzothiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)C(=O)c1cc(ccc1O)NC(=O)C=1Cc2c(cccc2S=1)c1cc2cc[NH]c2nc1
InChI	InChI	1.06	InChI=1S/C25H22N4O3S/c1-29(2)25(32)19-11-16(6-7-20(19)30)28-24(31)22-12-18-17(4-3-5-21(18)33-22)15-10-14-8-9-26-23(14)27-13-15/h3-11,13,30,33H,12H2,1-2H3,(H,26,27)(H,28,31)
InChIKey	InChI	1.06	AUOVRAVQEJWMTR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)c1cc(NC(=O)C2=[SH]c3cccc(c4cnc5[nH]ccc5c4)c3C2)ccc1O
SMILES	CACTVS	3.385	CN(C)C(=O)c1cc(NC(=O)C2=[SH]c3cccc(c4cnc5[nH]ccc5c4)c3C2)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(C)C(=O)c1cc(ccc1O)NC(=O)C2=Sc3cccc(c3C2)c4cc5cc[nH]c5nc4
SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)C(=O)c1cc(ccc1O)NC(=O)C2=Sc3cccc(c3C2)c4cc5cc[nH]c5nc4

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