(E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C12H12F3NO4S — CID 107484823

IUPAC(E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N(CCO)CC(F)(F)F)s1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)7-16(5-6-17)11(20)9-3-1-8(21-9)2-4-10(18)19/h1-4,17H,5-7H2,(H,18,19)/b4-2+
InChIKeyWIZHQVRPQCDVBE-DUXPYHPUSA-N
MW323.29 g/mol
LogP1.84
Rot. Bonds6

About (E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 107484823) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is (E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID107484823
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name(E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N(CCO)CC(F)(F)F)s1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)7-16(5-6-17)11(20)9-3-1-8(21-9)2-4-10(18)19/h1-4,17H,5-7H2,(H,18,19)/b4-2+
InChIKeyWIZHQVRPQCDVBE-DUXPYHPUSA-N
XLogP1.84
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)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

Related Compounds

CID 6422196
CID 6422196
CID 53560979
CID 53560979
CID 74248605
CID 74248605
CID 88543008
CID 88543008
CID 89331827
CID 89331827
CID 54971239
CID 54971239
CID 55009477
CID 55009477
CID 55025328
CID 55025328
CID 55031468
CID 55031468
CID 55174182
CID 55174182
CID 55239363
CID 55239363
CID 60730823
CID 60730823

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 107484823) is (E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)N(CCO)CC(F)(F)F)s1.
What is the InChIKey of (E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is WIZHQVRPQCDVBE-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)7-16(5-6-17)11(20)9-3-1-8(21-9)2-4-10(18)19/h1-4,17H,5-7H2,(H,18,19)/b4-2+.
What are the key properties of (E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 323.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 107484823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).