5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide

C15H16N2O6S — CID 46486897

IUPAC5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O6S/c1-21-11-6-13(23-3)12(22-2)4-9(11)7-16-15(18)10-5-14(17(19)20)24-8-10/h4-6,8H,7H2,1-3H3,(H,16,18)
InChIKeyOUVSSWGQAWNJOP-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.61
Rot. Bonds7

About 5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide

5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide (PubChem CID 46486897) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is 5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide
PubChem CID46486897
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O6S/c1-21-11-6-13(23-3)12(22-2)4-9(11)7-16-15(18)10-5-14(17(19)20)24-8-10/h4-6,8H,7H2,1-3H3,(H,16,18)
InChIKeyOUVSSWGQAWNJOP-UHFFFAOYSA-N
XLogP2.61
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide
CID 120827836
5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide
CID 46491926
3,5-bis(trifluoromethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 18286098
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 54785579
2-hydroxy-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 18116275
5-iodo-N-[(2-methoxyphenyl)methyl]thiophene-3-carboxamide
CID 78948585
4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 62479844
4-(difluoromethylsulfonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 8511792
1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 119123535
5-nitro-N-[(2R)-2-(2-oxopiperidin-1-yl)propyl]thiophene-3-carboxamide
CID 99802239
(E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 7583236
5-nitrothiophene-3-carboxylate
CID 6975462

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide (CID 46486897) is 5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide is COc1cc(OC)c(OC)cc1CNC(=O)c1csc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide?
The InChIKey is OUVSSWGQAWNJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-21-11-6-13(23-3)12(22-2)4-9(11)7-16-15(18)10-5-14(17(19)20)24-8-10/h4-6,8H,7H2,1-3H3,(H,16,18).
What are the key properties of 5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide?
5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide has a molecular weight of 352.37 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 46486897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).