5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide

C15H14N2O4S — CID 46399191

IUPAC5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C15H14N2O4S/c1-10(18)13-7-8-14(22-13)15(19)16(2)9-11-5-3-4-6-12(11)17(20)21/h3-8H,9H2,1-2H3
InChIKeyLLUWDPWSGTVGOL-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.13
Rot. Bonds5

About 5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide

5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide (PubChem CID 46399191) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide
PubChem CID46399191
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C15H14N2O4S/c1-10(18)13-7-8-14(22-13)15(19)16(2)9-11-5-3-4-6-12(11)17(20)21/h3-8H,9H2,1-2H3
InChIKeyLLUWDPWSGTVGOL-UHFFFAOYSA-N
XLogP3.13
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
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

N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide
CID 112819464
N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 18113997
5-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pyridine-3-carboxamide
CID 63858698
4-(acetamidomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]benzamide
CID 46412770
2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide
CID 112820581
5-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 18112110
N-methyl-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 38075077
N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide
CID 112726699
5-acetyl-N-[(2,4-dimethylphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 18117131
4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide
CID 112819451
3-fluoro-N-methyl-N-[(2-nitrophenyl)methyl]pyridine-4-carboxamide
CID 115645822

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide (CID 46399191) is 5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide is CC(=O)c1ccc(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of 5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is LLUWDPWSGTVGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-10(18)13-7-8-14(22-13)15(19)16(2)9-11-5-3-4-6-12(11)17(20)21/h3-8H,9H2,1-2H3.
What are the key properties of 5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide?
5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 318.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 46399191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).