1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one

C17H14N2O3S — CID 776319

IUPAC1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one
SMILESCc1ccc(Sc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1
InChIInChI=1S/C17H14N2O3S/c1-11-7-9-12(10-8-11)23-16-13-5-3-4-6-14(13)18(2)17(20)15(16)19(21)22/h3-10H,1-2H3
InChIKeyYPRWBCIJAZDVIK-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.91
Rot. Bonds3

About 1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one

1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one (PubChem CID 776319) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one
PubChem CID776319
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one
SMILESCc1ccc(Sc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1
InChIInChI=1S/C17H14N2O3S/c1-11-7-9-12(10-8-11)23-16-13-5-3-4-6-14(13)18(2)17(20)15(16)19(21)22/h3-10H,1-2H3
InChIKeyYPRWBCIJAZDVIK-UHFFFAOYSA-N
XLogP3.91
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one?
The IUPAC name of 1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one (CID 776319) is 1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one is Cc1ccc(Sc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one?
The InChIKey is YPRWBCIJAZDVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-11-7-9-12(10-8-11)23-16-13-5-3-4-6-14(13)18(2)17(20)15(16)19(21)22/h3-10H,1-2H3.
What are the key properties of 1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one?
1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one has a molecular weight of 326.38 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)sulfanyl-3-nitroquinolin-2-one is sourced from PubChem (CID 776319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).