5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide

C20H17N3O4S — CID 997393

IUPAC5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C(N)=O
InChIInChI=1S/C20H17N3O4S/c1-12-16(11-13-5-3-2-4-6-13)28-20(17(12)18(21)24)22-19(25)14-7-9-15(10-8-14)23(26)27/h2-10H,11H2,1H3,(H2,21,24)(H,22,25)
InChIKeyGHBPMVYOFGUTET-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.91
Rot. Bonds6

About 5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide

5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide (PubChem CID 997393) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide
PubChem CID997393
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C(N)=O
InChIInChI=1S/C20H17N3O4S/c1-12-16(11-13-5-3-2-4-6-13)28-20(17(12)18(21)24)22-19(25)14-7-9-15(10-8-14)23(26)27/h2-10H,11H2,1H3,(H2,21,24)(H,22,25)
InChIKeyGHBPMVYOFGUTET-UHFFFAOYSA-N
XLogP3.91
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide?
The IUPAC name of 5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide (CID 997393) is 5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide is Cc1c(Cc2ccccc2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C(N)=O.
What is the InChIKey of 5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide?
The InChIKey is GHBPMVYOFGUTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-12-16(11-13-5-3-2-4-6-13)28-20(17(12)18(21)24)22-19(25)14-7-9-15(10-8-14)23(26)27/h2-10H,11H2,1H3,(H2,21,24)(H,22,25).
What are the key properties of 5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide?
5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 997393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).