3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid

C15H12FNO3S — CID 76907775

IUPAC3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)Cc2cccs2)c(F)c1
InChIInChI=1S/C15H12FNO3S/c16-12-8-10(4-6-15(19)20)3-5-13(12)17-14(18)9-11-2-1-7-21-11/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyPBANJDZFPBQPOK-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.17
Rot. Bonds5

About 3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid

3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76907775) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
PubChem CID76907775
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)Cc2cccs2)c(F)c1
InChIInChI=1S/C15H12FNO3S/c16-12-8-10(4-6-15(19)20)3-5-13(12)17-14(18)9-11-2-1-7-21-11/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyPBANJDZFPBQPOK-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]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

Related Compounds

3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908168
3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid
CID 76907482
N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
CID 142836534
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76907595
(E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide
CID 86897702
N-(2-acetamidophenyl)-2-thiophen-2-ylacetamide
CID 1363852
(E)-3-phenyl-N-(2-thiophen-2-ylacetyl)prop-2-enamide
CID 70155675
3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76907657
N-(2-hydroxyphenyl)-2-thiophen-2-ylacetamide
CID 837925
5-amino-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63115689
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid (CID 76907775) is 3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NC(=O)Cc2cccs2)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is PBANJDZFPBQPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c16-12-8-10(4-6-15(19)20)3-5-13(12)17-14(18)9-11-2-1-7-21-11/h1-8H,9H2,(H,17,18)(H,19,20).
What are the key properties of 3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid?
3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 305.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).