(E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C13H13N3O3S — CID 103512025

IUPAC(E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCn1cncc1C(=O)NCc1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C13H13N3O3S/c1-16-8-14-7-11(16)13(19)15-6-10-3-2-9(20-10)4-5-12(17)18/h2-5,7-8H,6H2,1H3,(H,15,19)(H,17,18)/b5-4+
InChIKeyQMUSRVZCXQIEHJ-SNAWJCMRSA-N
MW291.33 g/mol
LogP1.51
Rot. Bonds5

About (E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 103512025) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is (E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID103512025
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name(E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCn1cncc1C(=O)NCc1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C13H13N3O3S/c1-16-8-14-7-11(16)13(19)15-6-10-3-2-9(20-10)4-5-12(17)18/h2-5,7-8H,6H2,1H3,(H,15,19)(H,17,18)/b5-4+
InChIKeyQMUSRVZCXQIEHJ-SNAWJCMRSA-N
XLogP1.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 103512025) is (E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is Cn1cncc1C(=O)NCc1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QMUSRVZCXQIEHJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-16-8-14-7-11(16)13(19)15-6-10-3-2-9(20-10)4-5-12(17)18/h2-5,7-8H,6H2,1H3,(H,15,19)(H,17,18)/b5-4+.
What are the key properties of (E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 291.33 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 103512025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).