3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid

C11H12N2O5S — CID 60844872

IUPAC3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1ccc([N+](=O)[O-])s1)C1CC1
InChIInChI=1S/C11H12N2O5S/c14-10(15)5-6-12(7-1-2-7)11(16)8-3-4-9(19-8)13(17)18/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyITQDDKGEDFUHHN-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.74
Rot. Bonds6

About 3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid

3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid (PubChem CID 60844872) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid
PubChem CID60844872
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1ccc([N+](=O)[O-])s1)C1CC1
InChIInChI=1S/C11H12N2O5S/c14-10(15)5-6-12(7-1-2-7)11(16)8-3-4-9(19-8)13(17)18/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyITQDDKGEDFUHHN-UHFFFAOYSA-N
XLogP1.74
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
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'}

Analyze 3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid
CID 60826019
3-[(5-chlorothiophene-2-carbonyl)-cyclopropylamino]propanoic acid
CID 60845442
N-cyclopentyl-N-ethyl-5-nitrothiophene-2-carboxamide
CID 134059838
5-nitro-N-piperidin-3-yl-N-propylthiophene-2-carboxamide
CID 63637966
3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid
CID 102769699
N-(2-hydroxycyclohexyl)-N-methyl-5-nitrothiophene-2-carboxamide
CID 102634684
3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 60844176
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-5-nitrothiophene-2-carboxamide
CID 39911748
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 23284984
3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid
CID 61161244
N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide
CID 106132688

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid (CID 60844872) is 3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid is O=C(O)CCN(C(=O)c1ccc([N+](=O)[O-])s1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is ITQDDKGEDFUHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c14-10(15)5-6-12(7-1-2-7)11(16)8-3-4-9(19-8)13(17)18/h3-4,7H,1-2,5-6H2,(H,14,15).
What are the key properties of 3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid?
3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 284.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 60844872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).