6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile

C19H13N3O3S — CID 15359746

IUPAC6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c1Sc1ccccc1
InChIInChI=1S/C19H13N3O3S/c1-12-18(26-15-5-3-2-4-6-15)17(16(11-20)19(23)21-12)13-7-9-14(10-8-13)22(24)25/h2-10H,1H3,(H,21,23)
InChIKeyMYTCVRCTSRQISW-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.28
Rot. Bonds4

About 6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile

6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile (PubChem CID 15359746) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile
PubChem CID15359746
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC Name6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c1Sc1ccccc1
InChIInChI=1S/C19H13N3O3S/c1-12-18(26-15-5-3-2-4-6-15)17(16(11-20)19(23)21-12)13-7-9-14(10-8-13)22(24)25/h2-10H,1H3,(H,21,23)
InChIKeyMYTCVRCTSRQISW-UHFFFAOYSA-N
XLogP4.28
TPSA99.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
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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Related Compounds

2-methyl-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 14269650
5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 139215856
ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723
4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
CID 135872784
2-(4-methylphenyl)-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 12550717
methyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 15149452
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 19656741
4-nitro-2-phenylsulfanylbenzonitrile
CID 10332630
2-amino-4-(2-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393298
2-amino-4-(4-tert-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395684
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile (CID 15359746) is 6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c1Sc1ccccc1.
What is the InChIKey of 6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile?
The InChIKey is MYTCVRCTSRQISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S/c1-12-18(26-15-5-3-2-4-6-15)17(16(11-20)19(23)21-12)13-7-9-14(10-8-13)22(24)25/h2-10H,1H3,(H,21,23).
What are the key properties of 6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile?
6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile has a molecular weight of 363.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 15359746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).