ISDA: 9SXF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRG

IUPAC Name: 3-(aminocarbonylamino)-5-(3-fluorophenyl)-~{N}-[(3~{R})-pyrrolidin-3-yl]thiophene-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(N[C@@H]1CCNC1)c1ccc(-c2ccccc2)s1

InChI: InChI=1S/C15H16N2OS/c18-15(17-12-8-9-16-10-12)14-7-6-13(19-14)11-4-2-1-3-5-11/h1-7,12,16H,8-10H2,(H,17,18)/t12-/m1/s1

InChI Key: QLXZHDIWNVPEHN-GFCCVEGCSA-N

Physiochemical Descriptor:

Formula: C16 H17 F N4 O2 S

Molecular weight: 348.395

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(aminocarbonylamino)-5-(3-fluorophenyl)-~{N}-[(3~{R})-pyrrolidin-3-yl]thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H17FN4O2S/c17-10-3-1-2-9(6-10)13-7-12(21-16(18)23)14(24-13)15(22)20-11-4-5-19-8-11/h1-3,6-7,11,19H,4-5,8H2,(H,20,22)(H3,18,21,23)/t11-/m1/s1
InChIKey	InChI	1.06	GUGJCHCTXDUVMW-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)Nc1cc(sc1C(=O)N[C@@H]2CCNC2)c3cccc(F)c3
SMILES	CACTVS	3.385	NC(=O)Nc1cc(sc1C(=O)N[CH]2CCNC2)c3cccc(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)c2cc(c(s2)C(=O)N[C@@H]3CCNC3)NC(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)c2cc(c(s2)C(=O)NC3CCNC3)NC(=O)N