5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide

C9H11N3O4S — CID 23959647

IUPAC5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide
SMILESCC(C)NC(=O)NC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O4S/c1-5(2)10-9(14)11-8(13)6-3-7(12(15)16)17-4-6/h3-5H,1-2H3,(H2,10,11,13,14)
InChIKeyRUGNAZQBWMWVOD-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.50
Rot. Bonds3

About 5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide

5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide (PubChem CID 23959647) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is 5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide
PubChem CID23959647
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide
SMILESCC(C)NC(=O)NC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O4S/c1-5(2)10-9(14)11-8(13)6-3-7(12(15)16)17-4-6/h3-5H,1-2H3,(H2,10,11,13,14)
InChIKeyRUGNAZQBWMWVOD-UHFFFAOYSA-N
XLogP1.50
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.50
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

N-(1-cyclopropylethyl)-5-nitrothiophene-3-carboxamide
CID 47242608
N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide
CID 120827836
3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 60811437
N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride
CID 119587651
N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide
CID 46488694
N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide
CID 81487252
N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide
CID 47046745
5-nitrothiophene-3-carboxylate
CID 6975462
2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid
CID 60811563
4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 62479844
5-[oxido(oxo)(15N)(15N)azaniumyl]thiophene-3-carboxamide
CID 10535215
(2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820184

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide?
The IUPAC name of 5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide (CID 23959647) is 5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide?
The canonical SMILES for 5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide is CC(C)NC(=O)NC(=O)c1csc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide?
The InChIKey is RUGNAZQBWMWVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-5(2)10-9(14)11-8(13)6-3-7(12(15)16)17-4-6/h3-5H,1-2H3,(H2,10,11,13,14).
What are the key properties of 5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide?
5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide has a molecular weight of 257.27 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide is sourced from PubChem (CID 23959647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).