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

C20H17N3O4S — CID 3418422

IUPAC5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C(N)=O
InChIInChI=1S/C20H17N3O4S/c1-12-16(10-13-6-3-2-4-7-13)28-20(17(12)18(21)24)22-19(25)14-8-5-9-15(11-14)23(26)27/h2-9,11H,10H2,1H3,(H2,21,24)(H,22,25)
InChIKeyTUGNJYFLZLXHIM-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.91
Rot. Bonds6

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

5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide (PubChem CID 3418422) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
PubChem CID3418422
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C(N)=O
InChIInChI=1S/C20H17N3O4S/c1-12-16(10-13-6-3-2-4-7-13)28-20(17(12)18(21)24)22-19(25)14-8-5-9-15(11-14)23(26)27/h2-9,11H,10H2,1H3,(H2,21,24)(H,22,25)
InChIKeyTUGNJYFLZLXHIM-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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Related Compounds

5-benzyl-2-[(4-tert-butylbenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1013520
5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1323704
2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid
CID 1016213
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate
CID 4078615
4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid
CID 22301158
5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 3356545
N,4,5-trimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 7520874
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2829818
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 687585
(6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40538722

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide?
The IUPAC name of 5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide (CID 3418422) is 5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide is Cc1c(Cc2ccccc2)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C(N)=O.
What is the InChIKey of 5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide?
The InChIKey is TUGNJYFLZLXHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-12-16(10-13-6-3-2-4-7-13)28-20(17(12)18(21)24)22-19(25)14-8-5-9-15(11-14)23(26)27/h2-9,11H,10H2,1H3,(H2,21,24)(H,22,25).
What are the key properties of 5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide?
5-benzyl-4-methyl-2-[(3-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-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 3418422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).