ISDA: 9HM1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IV9

IUPAC Name: N-(4-{5-[(2-aminoethyl)sulfamoyl]thiophen-2-yl}pyridin-2-yl)cyclopropanecarboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cc(-c2cccs2)ccn1)C1CC1

InChI: InChI=1S/C13H12N2OS/c16-13(9-3-4-9)15-12-8-10(5-6-14-12)11-2-1-7-17-11/h1-2,5-9H,3-4H2,(H,14,15,16)

InChI Key: UOHDHOPSFAMBGP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H18 N4 O3 S2

Molecular weight: 366.458

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[4-[5-(2-azanylethylsulfamoyl)thiophen-2-yl]pyridin-2-yl]cyclopropanecarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H18N4O3S2/c16-6-8-18-24(21,22)14-4-3-12(23-14)11-5-7-17-13(9-11)19-15(20)10-1-2-10/h3-5,7,9-10,18H,1-2,6,8,16H2,(H,17,19,20)
InChIKey	InChI	1.06	HXWXPALSNDQTMI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCN[S](=O)(=O)c1sc(cc1)c2ccnc(NC(=O)C3CC3)c2
SMILES	CACTVS	3.385	NCCN[S](=O)(=O)c1sc(cc1)c2ccnc(NC(=O)C3CC3)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(sc1c2ccnc(c2)NC(=O)C3CC3)S(=O)(=O)NCCN
SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1c2ccnc(c2)NC(=O)C3CC3)S(=O)(=O)NCCN

Chemical Database Mapping

Database	Reference ID
PubChem	178348710