4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid

C19H11F3N2O2S2 — CID 1215407

IUPAC4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H11F3N2O2S2/c20-19(21,22)14-8-15(16-2-1-7-27-16)24-17(13(14)9-23)28-10-11-3-5-12(6-4-11)18(25)26/h1-8H,10H2,(H,25,26)
InChIKeyZCALTZJTUHPIBH-UHFFFAOYSA-N
MW420.44 g/mol
LogP5.69
Rot. Bonds5

About 4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid

4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid (PubChem CID 1215407) has the molecular formula C19H11F3N2O2S2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid
PubChem CID1215407
Molecular FormulaC19H11F3N2O2S2
Molecular Weight420.44 g/mol
Exact Mass420.02
IUPAC Name4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H11F3N2O2S2/c20-19(21,22)14-8-15(16-2-1-7-27-16)24-17(13(14)9-23)28-10-11-3-5-12(6-4-11)18(25)26/h1-8H,10H2,(H,25,26)
InChIKeyZCALTZJTUHPIBH-UHFFFAOYSA-N
XLogP5.69
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.44
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid (CID 1215407) is 4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid?
The InChIKey is ZCALTZJTUHPIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O2S2/c20-19(21,22)14-8-15(16-2-1-7-27-16)24-17(13(14)9-23)28-10-11-3-5-12(6-4-11)18(25)26/h1-8H,10H2,(H,25,26).
What are the key properties of 4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid?
4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid has a molecular weight of 420.44 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1215407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).