4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid

C15H8ClF3N2O3S — CID 135187338

IUPAC4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H8ClF3N2O3S/c16-11-2-1-7(14(23)24)3-8(11)6-25-13-9(5-20)10(15(17,18)19)4-12(22)21-13/h1-4H,6H2,(H,21,22)(H,23,24)
InChIKeyRDASCEBCXBQMIT-UHFFFAOYSA-N
MW388.75 g/mol
LogP3.91
Rot. Bonds4

About 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid

4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 135187338) has the molecular formula C15H8ClF3N2O3S and a molecular weight of 388.75 g/mol. Its IUPAC name is 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID135187338
Molecular FormulaC15H8ClF3N2O3S
Molecular Weight388.75 g/mol
Exact Mass387.99
IUPAC Name4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H8ClF3N2O3S/c16-11-2-1-7(14(23)24)3-8(11)6-25-13-9(5-20)10(15(17,18)19)4-12(22)21-13/h1-4H,6H2,(H,21,22)(H,23,24)
InChIKeyRDASCEBCXBQMIT-UHFFFAOYSA-N
XLogP3.91
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.75
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

4-Chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)piperidin-2-yl]sulfanylmethyl]benzoic acid
CID 169429138
methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate
CID 135187321
5-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
CID 135187482
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid
CID 135187897
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
CID 135187899
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid
CID 135187986
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid
CID 135188050
5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 148741337
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid
CID 148840681
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 152831026
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-fluorobenzoic acid
CID 159797690
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135187879

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid (CID 135187338) is 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid is N#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is RDASCEBCXBQMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N2O3S/c16-11-2-1-7(14(23)24)3-8(11)6-25-13-9(5-20)10(15(17,18)19)4-12(22)21-13/h1-4H,6H2,(H,21,22)(H,23,24).
What are the key properties of 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid?
4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 388.75 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 135187338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).