2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid

C23H26F3NO2S3 — CID 69130835

IUPAC2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
SMILESCCCC[C@@H](CCSc1nc(C)c(CC(=O)O)s1)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C23H26F3NO2S3/c1-4-5-6-15(9-10-30-22-27-14(3)18(32-22)12-20(28)29)21-13(2)17-8-7-16(23(24,25)26)11-19(17)31-21/h7-8,11,15H,4-6,9-10,12H2,1-3H3,(H,28,29)/t15-/m0/s1
InChIKeyHQBOQKZRRLZKPO-HNNXBMFYSA-N
MW501.66 g/mol
LogP8.08
Rot. Bonds10

About 2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid

2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 69130835) has the molecular formula C23H26F3NO2S3 and a molecular weight of 501.66 g/mol. Its IUPAC name is 2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
PubChem CID69130835
Molecular FormulaC23H26F3NO2S3
Molecular Weight501.66 g/mol
Exact Mass501.11
IUPAC Name2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
SMILESCCCC[C@@H](CCSc1nc(C)c(CC(=O)O)s1)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C23H26F3NO2S3/c1-4-5-6-15(9-10-30-22-27-14(3)18(32-22)12-20(28)29)21-13(2)17-8-7-16(23(24,25)26)11-19(17)31-21/h7-8,11,15H,4-6,9-10,12H2,1-3H3,(H,28,29)/t15-/m0/s1
InChIKeyHQBOQKZRRLZKPO-HNNXBMFYSA-N
XLogP8.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]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-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid (CID 69130835) is 2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid is CCCC[C@@H](CCSc1nc(C)c(CC(=O)O)s1)c1sc2cc(C(F)(F)F)ccc2c1C.
What is the InChIKey of 2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is HQBOQKZRRLZKPO-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26F3NO2S3/c1-4-5-6-15(9-10-30-22-27-14(3)18(32-22)12-20(28)29)21-13(2)17-8-7-16(23(24,25)26)11-19(17)31-21/h7-8,11,15H,4-6,9-10,12H2,1-3H3,(H,28,29)/t15-/m0/s1.
What are the key properties of 2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 501.66 g/mol, XLogP of 8.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[(3S)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptyl]sulfanyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 69130835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).