4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one

C16H12N2O4S — CID 54712454

IUPAC4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one
SMILESCn1c(=O)c(Sc2ccc([N+](=O)[O-])cc2)c(O)c2ccccc21
InChIInChI=1S/C16H12N2O4S/c1-17-13-5-3-2-4-12(13)14(19)15(16(17)20)23-11-8-6-10(7-9-11)18(21)22/h2-9,19H,1H3
InChIKeyKZBVCFVHWALAGW-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.30
Rot. Bonds3

About 4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one

4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one (PubChem CID 54712454) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one
PubChem CID54712454
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one
SMILESCn1c(=O)c(Sc2ccc([N+](=O)[O-])cc2)c(O)c2ccccc21
InChIInChI=1S/C16H12N2O4S/c1-17-13-5-3-2-4-12(13)14(19)15(16(17)20)23-11-8-6-10(7-9-11)18(21)22/h2-9,19H,1H3
InChIKeyKZBVCFVHWALAGW-UHFFFAOYSA-N
XLogP3.30
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-1-methyl-3-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]quinolin-2-one
CID 135496935
4-hydroxy-1-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]quinolin-2-one
CID 54698785
4-hydroxy-1-methyl-3-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]quinolin-2-one
CID 135454223
4-hydroxy-1-phenyl-3-phenylsulfanylquinolin-2-one
CID 54685600
4-hydroxy-1-methyl-3-[C-methyl-N-(3-nitrophenyl)carbonimidoyl]quinolin-2-one
CID 135457185
4-hydroxy-1-methyl-3-[(2-nitrophenyl)diazenyl]quinolin-2-one
CID 135666418
6-methyl-4-(4-nitrophenyl)-3,4-dihydropyrano[3,2-c]quinoline-2,5-dione
CID 4901306
1-methyl-2-(4-nitrophenyl)-3-phenylindole
CID 160683376
2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate
CID 4623225
3-(4-chlorophenyl)sulfanyl-4-hydroxy-1-phenylquinolin-2-one
CID 54682455
ethane;4-hydroxy-1,3-dimethylquinolin-2-one
CID 91565927
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one?
The IUPAC name of 4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one (CID 54712454) is 4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one.
What is the SMILES notation for 4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one?
The canonical SMILES for 4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one is Cn1c(=O)c(Sc2ccc([N+](=O)[O-])cc2)c(O)c2ccccc21.
What is the InChIKey of 4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one?
The InChIKey is KZBVCFVHWALAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-17-13-5-3-2-4-12(13)14(19)15(16(17)20)23-11-8-6-10(7-9-11)18(21)22/h2-9,19H,1H3.
What are the key properties of 4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one?
4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one has a molecular weight of 328.35 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-3-(4-nitrophenyl)sulfanylquinolin-2-one is sourced from PubChem (CID 54712454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).