ISDA: 9TDQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVJ

IUPAC Name: 2-[2-(2,3-dimethylindol-1-yl)-2-oxidanylidene-ethyl]sulfanyl-4-oxidanyl-1H-pyrimidin-6-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CSc1nccc(=O)[nH]1)n1ccc2ccccc21

InChI: InChI=1S/C14H11N3O2S/c18-12-5-7-15-14(16-12)20-9-13(19)17-8-6-10-3-1-2-4-11(10)17/h1-8H,9H2,(H,15,16,18)

InChI Key: AHINPXYXCBBVQT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 N3 O3 S

Molecular weight: 329.374

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[2-(2,3-dimethylindol-1-yl)-2-oxidanylidene-ethyl]sulfanyl-4-oxidanyl-1~{H}-pyrimidin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H15N3O3S/c1-9-10(2)19(12-6-4-3-5-11(9)12)15(22)8-23-16-17-13(20)7-14(21)18-16/h3-7H,8H2,1-2H3,(H2,17,18,20,21)
InChIKey	InChI	1.06	IHUFDMRYOYZWFV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1n(C(=O)CSC2=NC(=CC(=O)N2)O)c3ccccc3c1C
SMILES	CACTVS	3.385	Cc1n(C(=O)CSC2=NC(=CC(=O)N2)O)c3ccccc3c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(n(c2c1cccc2)C(=O)CSC3=NC(=CC(=O)N3)O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n(c2c1cccc2)C(=O)CSC3=NC(=CC(=O)N3)O)C