2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid

C19H12BrCl2F3O2S2 — CID 118498706

IUPAC2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C19H12BrCl2F3O2S2/c20-15-3-10(1-2-16(15)28-9-17(26)27)11-7-18(29-8-11,19(23,24)25)12-4-13(21)6-14(22)5-12/h1-6,8H,7,9H2,(H,26,27)
InChIKeyLPZAJWIUPKPHBX-UHFFFAOYSA-N
MW544.24 g/mol
LogP7.87
Rot. Bonds5

About 2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid

2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid (PubChem CID 118498706) has the molecular formula C19H12BrCl2F3O2S2 and a molecular weight of 544.24 g/mol. Its IUPAC name is 2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid
PubChem CID118498706
Molecular FormulaC19H12BrCl2F3O2S2
Molecular Weight544.24 g/mol
Exact Mass541.88
IUPAC Name2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C19H12BrCl2F3O2S2/c20-15-3-10(1-2-16(15)28-9-17(26)27)11-7-18(29-8-11,19(23,24)25)12-4-13(21)6-14(22)5-12/h1-6,8H,7,9H2,(H,26,27)
InChIKeyLPZAJWIUPKPHBX-UHFFFAOYSA-N
XLogP7.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.24
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic 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-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid (CID 118498706) is 2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid?
The InChIKey is LPZAJWIUPKPHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrCl2F3O2S2/c20-15-3-10(1-2-16(15)28-9-17(26)27)11-7-18(29-8-11,19(23,24)25)12-4-13(21)6-14(22)5-12/h1-6,8H,7,9H2,(H,26,27).
What are the key properties of 2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid?
2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid has a molecular weight of 544.24 g/mol, XLogP of 7.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 118498706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).