3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid

C11H10Cl3NO4S — CID 70434538

IUPAC3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid
SMILESC=C(c1cccs1)C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C11H10Cl3NO4S/c1-6(7-3-2-4-20-7)8(9(16)17)15-10(18)19-5-11(12,13)14/h2-4,8H,1,5H2,(H,15,18)(H,16,17)
InChIKeyLLOCDZNSMAGHLA-UHFFFAOYSA-N
MW358.63 g/mol
LogP3.31
Rot. Bonds5

About 3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid

3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid (PubChem CID 70434538) has the molecular formula C11H10Cl3NO4S and a molecular weight of 358.63 g/mol. Its IUPAC name is 3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid.

Molecular Properties

Compound Name3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid
PubChem CID70434538
Molecular FormulaC11H10Cl3NO4S
Molecular Weight358.63 g/mol
Exact Mass356.94
IUPAC Name3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid
SMILESC=C(c1cccs1)C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C11H10Cl3NO4S/c1-6(7-3-2-4-20-7)8(9(16)17)15-10(18)19-5-11(12,13)14/h2-4,8H,1,5H2,(H,15,18)(H,16,17)
InChIKeyLLOCDZNSMAGHLA-UHFFFAOYSA-N
XLogP3.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.63
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-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-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid?
The IUPAC name of 3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid (CID 70434538) is 3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid.
What is the SMILES notation for 3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid?
The canonical SMILES for 3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid is C=C(c1cccs1)C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of 3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid?
The InChIKey is LLOCDZNSMAGHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3NO4S/c1-6(7-3-2-4-20-7)8(9(16)17)15-10(18)19-5-11(12,13)14/h2-4,8H,1,5H2,(H,15,18)(H,16,17).
What are the key properties of 3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid?
3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid has a molecular weight of 358.63 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid is sourced from PubChem (CID 70434538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).