4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide

C18H14N2O3S — CID 801366

IUPAC4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide
SMILESCc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)csc1-c1ccccc1
InChIInChI=1S/C18H14N2O3S/c1-12-16(11-24-17(12)13-6-3-2-4-7-13)18(21)19-14-8-5-9-15(10-14)20(22)23/h2-11H,1H3,(H,19,21)
InChIKeyVQSIMGZYWMLUOD-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.88
Rot. Bonds4

About 4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide

4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide (PubChem CID 801366) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide
PubChem CID801366
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide
SMILESCc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)csc1-c1ccccc1
InChIInChI=1S/C18H14N2O3S/c1-12-16(11-24-17(12)13-6-3-2-4-7-13)18(21)19-14-8-5-9-15(10-14)20(22)23/h2-11H,1H3,(H,19,21)
InChIKeyVQSIMGZYWMLUOD-UHFFFAOYSA-N
XLogP4.88
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.88
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'}

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Related Compounds

6-Methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2852188
tetrahydrobenzothiophene (THBT), 21
CID 4398380
N-[2-(phenylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 715970
N-(4-methyl-3-nitrophenyl)-2-thienylcarboxamide
CID 839302
N-[3-[(4-fluorobenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 960351
N-(3-nitrophenyl)-5-propylthiophene-3-carboxamide
CID 1245285
2-(methylsulfanyl)-N-(3-nitrophenyl)benzamide
CID 1254124
Thiophene-2-carboxylic acid [3-(4-fluoro-benzoylamino)-4-methyl-phenyl]-amide
CID 1432986
N-(2-methyl-5-nitrophenyl)-2-(methylthio)benzamide
CID 2228893
N-(2-methyl-3-nitrophenyl)-2-(methylthio)benzamide
CID 2242312
4,5-dimethyl-N-(2-methyl-4-nitrophenyl)thiophene-3-carboxamide
CID 2971457
N-{4-[(2-phenylacetyl)amino]phenyl}-2-thiophenecarboxamide
CID 3162290

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide?
The IUPAC name of 4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide (CID 801366) is 4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide.
What is the SMILES notation for 4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide?
The canonical SMILES for 4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide is Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)csc1-c1ccccc1.
What is the InChIKey of 4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide?
The InChIKey is VQSIMGZYWMLUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-12-16(11-24-17(12)13-6-3-2-4-7-13)18(21)19-14-8-5-9-15(10-14)20(22)23/h2-11H,1H3,(H,19,21).
What are the key properties of 4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide?
4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-nitrophenyl)-5-phenylthiophene-3-carboxamide is sourced from PubChem (CID 801366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).