N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide

C13H12N2O3S — CID 2325184

IUPACN-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide
SMILESCc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1C
InChIInChI=1S/C13H12N2O3S/c1-8-4-3-5-10(9(8)2)14-13(16)11-6-7-12(19-11)15(17)18/h3-7H,1-2H3,(H,14,16)
InChIKeyVWHLDNBYDDTFMX-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.53
Rot. Bonds3

About N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide

N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide (PubChem CID 2325184) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide
PubChem CID2325184
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC NameN-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide
SMILESCc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1C
InChIInChI=1S/C13H12N2O3S/c1-8-4-3-5-10(9(8)2)14-13(16)11-6-7-12(19-11)15(17)18/h3-7H,1-2H3,(H,14,16)
InChIKeyVWHLDNBYDDTFMX-UHFFFAOYSA-N
XLogP3.53
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide 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 N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide (CID 2325184) is N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide is Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is VWHLDNBYDDTFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-8-4-3-5-10(9(8)2)14-13(16)11-6-7-12(19-11)15(17)18/h3-7H,1-2H3,(H,14,16).
What are the key properties of N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide?
N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 276.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 2325184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).