5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid

C15H13NO3S — CID 43474374

IUPAC5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C15H13NO3S/c1-10-2-4-11(5-3-10)6-8-13(17)16-14-9-7-12(20-14)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)/b8-6+
InChIKeyDXWNQFUNOZKGIS-SOFGYWHQSA-N
MW287.34 g/mol
LogP3.41
Rot. Bonds4

About 5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid

5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid (PubChem CID 43474374) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
PubChem CID43474374
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C15H13NO3S/c1-10-2-4-11(5-3-10)6-8-13(17)16-14-9-7-12(20-14)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)/b8-6+
InChIKeyDXWNQFUNOZKGIS-SOFGYWHQSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic 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

5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474309
5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474334
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
(E)-N-(2,4-dimethylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 969096
3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 4621052
3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 60871082
5-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid
CID 43474328
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
(E)-N-(4-fluoro-2-methylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 8863833
(Z)-3-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
CID 92898615
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520708

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid (CID 43474374) is 5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid is Cc1ccc(/C=C/C(=O)Nc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The InChIKey is DXWNQFUNOZKGIS-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-10-2-4-11(5-3-10)6-8-13(17)16-14-9-7-12(20-14)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)/b8-6+.
What are the key properties of 5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43474374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).