5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C13H9F3N2O3S — CID 27052442

IUPAC5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)9-3-1-8(2-4-9)7-17-12(19)10-5-6-11(22-10)18(20)21/h1-6H,7H2,(H,17,19)
InChIKeySONSHORIVDQGBH-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.61
Rot. Bonds4

About 5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 27052442) has the molecular formula C13H9F3N2O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is 5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID27052442
Molecular FormulaC13H9F3N2O3S
Molecular Weight330.29 g/mol
Exact Mass330.03
IUPAC Name5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)9-3-1-8(2-4-9)7-17-12(19)10-5-6-11(22-10)18(20)21/h1-6H,7H2,(H,17,19)
InChIKeySONSHORIVDQGBH-UHFFFAOYSA-N
XLogP3.61
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.61
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 5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-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

Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
CID 81090025
N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 103612213
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911
5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide
CID 47311870
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-[(3-methylthiophen-2-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 32986599
2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324206
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
4-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 107028783
2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid
CID 115429625
benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate
CID 26878197
5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052978

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 27052442) is 5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is SONSHORIVDQGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3S/c14-13(15,16)9-3-1-8(2-4-9)7-17-12(19)10-5-6-11(22-10)18(20)21/h1-6H,7H2,(H,17,19).
What are the key properties of 5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 330.29 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 27052442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).