4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid

C16H15NO3S — CID 43239577

IUPAC4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(/C=C/C(=O)Nc2cc(C(=O)O)ccc2C)s1
InChIInChI=1S/C16H15NO3S/c1-10-3-5-12(16(19)20)9-14(10)17-15(18)8-7-13-6-4-11(2)21-13/h3-9H,1-2H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyDCRSVCHMNQXRPF-BQYQJAHWSA-N
MW301.37 g/mol
LogP3.72
Rot. Bonds4

About 4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid

4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 43239577) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID43239577
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(/C=C/C(=O)Nc2cc(C(=O)O)ccc2C)s1
InChIInChI=1S/C16H15NO3S/c1-10-3-5-12(16(19)20)9-14(10)17-15(18)8-7-13-6-4-11(2)21-13/h3-9H,1-2H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyDCRSVCHMNQXRPF-BQYQJAHWSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic 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

3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid
CID 76988149
2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43442781
1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 84855212
2-fluoro-4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791514
(E)-N-(5-fluoro-2-methylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 18277303
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
CID 71951631
3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid
CID 82335616
(E)-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789521
3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 60868645
(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide
CID 26811859
(E)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 43389925
3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
CID 28678387

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid (CID 43239577) is 4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid is Cc1ccc(/C=C/C(=O)Nc2cc(C(=O)O)ccc2C)s1.
What is the InChIKey of 4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is DCRSVCHMNQXRPF-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-3-5-12(16(19)20)9-14(10)17-15(18)8-7-13-6-4-11(2)21-13/h3-9H,1-2H3,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of 4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 43239577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).