3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C14H9ClFNO3S — CID 76907062

IUPAC3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C14H9ClFNO3S/c15-10-7-8(1-4-11(10)16)17-14(20)12-5-2-9(21-12)3-6-13(18)19/h1-7H,(H,17,20)(H,18,19)
InChIKeyIREKZVQUSLHRKH-UHFFFAOYSA-N
MW325.75 g/mol
LogP3.89
Rot. Bonds4

About 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76907062) has the molecular formula C14H9ClFNO3S and a molecular weight of 325.75 g/mol. Its IUPAC name is 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76907062
Molecular FormulaC14H9ClFNO3S
Molecular Weight325.75 g/mol
Exact Mass325.00
IUPAC Name3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C14H9ClFNO3S/c15-10-7-8(1-4-11(10)16)17-14(20)12-5-2-9(21-12)3-6-13(18)19/h1-7H,(H,17,20)(H,18,19)
InChIKeyIREKZVQUSLHRKH-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]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 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76907062) is 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is IREKZVQUSLHRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO3S/c15-10-7-8(1-4-11(10)16)17-14(20)12-5-2-9(21-12)3-6-13(18)19/h1-7H,(H,17,20)(H,18,19).
What are the key properties of 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 325.75 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76907062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).