2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H9ClF3NO3S — CID 78990121

IUPAC2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C11H9ClF3NO3S/c12-8-3-1-7(20-8)2-4-9(17)16(5-10(18)19)6-11(13,14)15/h1-4H,5-6H2,(H,18,19)
InChIKeyVBUDHPQIDNKMAA-UHFFFAOYSA-N
MW327.71 g/mol
LogP2.89
Rot. Bonds5

About 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 78990121) has the molecular formula C11H9ClF3NO3S and a molecular weight of 327.71 g/mol. Its IUPAC name is 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID78990121
Molecular FormulaC11H9ClF3NO3S
Molecular Weight327.71 g/mol
Exact Mass326.99
IUPAC Name2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C11H9ClF3NO3S/c12-8-3-1-7(20-8)2-4-9(17)16(5-10(18)19)6-11(13,14)15/h1-4H,5-6H2,(H,18,19)
InChIKeyVBUDHPQIDNKMAA-UHFFFAOYSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic 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 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 78990121) is 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)C=Cc1ccc(Cl)s1.
What is the InChIKey of 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VBUDHPQIDNKMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO3S/c12-8-3-1-7(20-8)2-4-9(17)16(5-10(18)19)6-11(13,14)15/h1-4H,5-6H2,(H,18,19).
What are the key properties of 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 327.71 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 78990121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).