4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

C17H11F3N2O2S2 — CID 4168322

IUPAC4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H11F3N2O2S2/c18-17(19,20)14-8-12(13-2-1-7-25-13)21-16(22-14)26-9-10-3-5-11(6-4-10)15(23)24/h1-8H,9H2,(H,23,24)
InChIKeyWINRWTZRMDPLPU-UHFFFAOYSA-N
MW396.42 g/mol
LogP5.21
Rot. Bonds5

About 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 4168322) has the molecular formula C17H11F3N2O2S2 and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID4168322
Molecular FormulaC17H11F3N2O2S2
Molecular Weight396.42 g/mol
Exact Mass396.02
IUPAC Name4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H11F3N2O2S2/c18-17(19,20)14-8-12(13-2-1-7-25-13)21-16(22-14)26-9-10-3-5-11(6-4-10)15(23)24/h1-8H,9H2,(H,23,24)
InChIKeyWINRWTZRMDPLPU-UHFFFAOYSA-N
XLogP5.21
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 4168322) is 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is WINRWTZRMDPLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2S2/c18-17(19,20)14-8-12(13-2-1-7-25-13)21-16(22-14)26-9-10-3-5-11(6-4-10)15(23)24/h1-8H,9H2,(H,23,24).
What are the key properties of 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 396.42 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 4168322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).