1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

C13H9N3O4S — CID 8632562

IUPAC1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)s1
InChIInChI=1S/C13H9N3O4S/c1-8-2-3-12(21-8)11(17)7-15-6-10(16(19)20)4-9(5-14)13(15)18/h2-4,6H,7H2,1H3
InChIKeyNVGITDFUKQMNLI-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.88
Rot. Bonds4

About 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 8632562) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID8632562
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)s1
InChIInChI=1S/C13H9N3O4S/c1-8-2-3-12(21-8)11(17)7-15-6-10(16(19)20)4-9(5-14)13(15)18/h2-4,6H,7H2,1H3
InChIKeyNVGITDFUKQMNLI-UHFFFAOYSA-N
XLogP1.88
TPSA106.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 8632562) is 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is Cc1ccc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)s1.
What is the InChIKey of 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is NVGITDFUKQMNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c1-8-2-3-12(21-8)11(17)7-15-6-10(16(19)20)4-9(5-14)13(15)18/h2-4,6H,7H2,1H3.
What are the key properties of 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 303.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 8632562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).