ISDA: 9WG6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EWF

IUPAC Name: ~{N}-(3-aminocarbonyl-6-~{tert}-butyl-1-benzothiophen-2-yl)pyridine-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cc2ccccc2s1)c1ccncc1

InChI: InChI=1S/C14H10N2OS/c17-14(10-5-7-15-8-6-10)16-13-9-11-3-1-2-4-12(11)18-13/h1-9H,(H,16,17)

InChI Key: IHYVEQFMGJQQOV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H19 N3 O2 S

Molecular weight: 353.438

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(3-aminocarbonyl-6-~{tert}-butyl-1-benzothiophen-2-yl)pyridine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H19N3O2S/c1-19(2,3)12-4-5-13-14(10-12)25-18(15(13)16(20)23)22-17(24)11-6-8-21-9-7-11/h4-10H,1-3H3,(H2,20,23)(H,22,24)
InChIKey	InChI	1.06	XFEZYNARLITUBF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc2c(sc(NC(=O)c3ccncc3)c2C(N)=O)c1
SMILES	CACTVS	3.385	CC(C)(C)c1ccc2c(sc(NC(=O)c3ccncc3)c2C(N)=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc2c(c1)sc(c2C(=O)N)NC(=O)c3ccncc3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc2c(c1)sc(c2C(=O)N)NC(=O)c3ccncc3