5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid

C15H12N2O3S — CID 121333439

IUPAC5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)c(C)[nH]c(=S)c2C#N)c1
InChIInChI=1S/C15H12N2O3S/c1-8-12(15(18)19)13(11(7-16)14(21)17-8)9-4-3-5-10(6-9)20-2/h3-6H,1-2H3,(H,17,21)(H,18,19)
InChIKeyCWQHHZNDPFCVMK-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.30
Rot. Bonds3

About 5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid

5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid (PubChem CID 121333439) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid
PubChem CID121333439
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)c(C)[nH]c(=S)c2C#N)c1
InChIInChI=1S/C15H12N2O3S/c1-8-12(15(18)19)13(11(7-16)14(21)17-8)9-4-3-5-10(6-9)20-2/h3-6H,1-2H3,(H,17,21)(H,18,19)
InChIKeyCWQHHZNDPFCVMK-UHFFFAOYSA-N
XLogP3.30
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid 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

2-(3-methoxyphenyl)-3-methylbenzonitrile
CID 172915337
2-hydroxy-4-(3-methoxyphenyl)-6-oxo-1H-pyridine-3-carbonitrile
CID 116862214
3-methoxy-4-(3-methoxyphenyl)-5-methylbenzoic acid
CID 54308818
methyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 15149452
6-(3-methoxyphenyl)-1,3-dihydroindol-2-one;2,4,5-trimethyl-1H-pyrrole-3-carboxylic acid
CID 175358460
2,6-bis(3-methoxyphenyl)-4-phenylpyridine-3,5-dicarbonitrile
CID 176522061
3-methoxy-2-(3-methoxyphenyl)benzoic acid
CID 19594928
4-[2-(3-methoxyphenyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584675
3,5-bis(3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 22554992
N-(3-cyano-4,5-diphenylfuran-2-yl)-3-methoxybenzamide
CID 18846752
2-amino-4-[2-(3-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393888
6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid
CID 18780622

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid (CID 121333439) is 5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid is COc1cccc(-c2c(C(=O)O)c(C)[nH]c(=S)c2C#N)c1.
What is the InChIKey of 5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid?
The InChIKey is CWQHHZNDPFCVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-8-12(15(18)19)13(11(7-16)14(21)17-8)9-4-3-5-10(6-9)20-2/h3-6H,1-2H3,(H,17,21)(H,18,19).
What are the key properties of 5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid?
5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 121333439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).