ISDA: 9S1B

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JKU

IUPAC Name: ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-oxidanyl-2-oxidanylidene-6-phenyl-1~{H}-pyridine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(-c2ccccc2)[nH]c1=O

InChI: InChI=1S/C16H16N2O4S/c19-15(17-12-8-9-23(21,22)10-12)13-6-7-14(18-16(13)20)11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,17,19)(H,18,20)/t12-/m1/s1

InChI Key: XGCLFGQSDMHQOX-GFCCVEGCSA-N

Physiochemical Descriptor:

Formula: C16 H16 N2 O5 S

Molecular weight: 348.374

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-oxidanyl-2-oxidanylidene-6-phenyl-1~{H}-pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H16N2O5S/c19-13-8-12(15(20)17-11-6-7-24(22,23)9-11)16(21)18-14(13)10-4-2-1-3-5-10/h1-5,8,11,19H,6-7,9H2,(H,17,20)(H,18,21)/t11-/m1/s1
InChIKey	InChI	1.06	HYYQARCJUJYSAT-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(NC(=O)C(=C1)C(=O)N[C@@H]2CC[S](=O)(=O)C2)c3ccccc3
SMILES	CACTVS	3.385	OC1=C(NC(=O)C(=C1)C(=O)N[CH]2CC[S](=O)(=O)C2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2=C(C=C(C(=O)N2)C(=O)N[C@@H]3CCS(=O)(=O)C3)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2=C(C=C(C(=O)N2)C(=O)NC3CCS(=O)(=O)C3)O