2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

C16H11F3N2O3S — CID 1081226

IUPAC2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1
InChIInChI=1S/C16H11F3N2O3S/c1-24-10-4-2-9(3-5-10)13-6-12(16(17,18)19)11(7-20)15(21-13)25-8-14(22)23/h2-6H,8H2,1H3,(H,22,23)
InChIKeyKTUYVZBENAZQJR-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.82
Rot. Bonds5

About 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 1081226) has the molecular formula C16H11F3N2O3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID1081226
Molecular FormulaC16H11F3N2O3S
Molecular Weight368.34 g/mol
Exact Mass368.04
IUPAC Name2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1
InChIInChI=1S/C16H11F3N2O3S/c1-24-10-4-2-9(3-5-10)13-6-12(16(17,18)19)11(7-20)15(21-13)25-8-14(22)23/h2-6H,8H2,1H3,(H,22,23)
InChIKeyKTUYVZBENAZQJR-UHFFFAOYSA-N
XLogP3.82
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (CID 1081226) is 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is KTUYVZBENAZQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3S/c1-24-10-4-2-9(3-5-10)13-6-12(16(17,18)19)11(7-20)15(21-13)25-8-14(22)23/h2-6H,8H2,1H3,(H,22,23).
What are the key properties of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 368.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 1081226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).