N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide

C14H14N2O4S — CID 31240712

IUPACN-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C14H14N2O4S/c1-15(9-10-3-5-11(20-2)6-4-10)14(17)12-7-8-13(21-12)16(18)19/h3-8H,9H2,1-2H3
InChIKeyAVSMBUXSNNKTPP-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.94
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide

N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide (PubChem CID 31240712) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
PubChem CID31240712
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C14H14N2O4S/c1-15(9-10-3-5-11(20-2)6-4-10)14(17)12-7-8-13(21-12)16(18)19/h3-8H,9H2,1-2H3
InChIKeyAVSMBUXSNNKTPP-UHFFFAOYSA-N
XLogP2.94
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.94
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-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
CID 18115818
N-[(4-methoxyphenyl)methyl]-N-methyl-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 67315084
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41110211
N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 18113997
N-[2-(4-methoxyphenoxy)ethyl]-5-nitrothiophene-2-carboxamide
CID 41442761
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41348131
N-methyl-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 38075077
2-chloro-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-4-nitrobenzamide
CID 8857208
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide
CID 18118115
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea
CID 17408467

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide (CID 31240712) is N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide is COc1ccc(CN(C)C(=O)c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide?
The InChIKey is AVSMBUXSNNKTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-15(9-10-3-5-11(20-2)6-4-10)14(17)12-7-8-13(21-12)16(18)19/h3-8H,9H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide?
N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide has a molecular weight of 306.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 31240712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).