2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

C14H7F3N2O3S2 — CID 2526643

IUPAC2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESN#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)O
InChIInChI=1S/C14H7F3N2O3S2/c15-14(16,17)12-8(11(22)9-2-1-3-23-9)4-7(5-18)13(19-12)24-6-10(20)21/h1-4H,6H2,(H,20,21)
InChIKeyKJYXJDLBRUWRNF-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.44
Rot. Bonds5

About 2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 2526643) has the molecular formula C14H7F3N2O3S2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID2526643
Molecular FormulaC14H7F3N2O3S2
Molecular Weight372.35 g/mol
Exact Mass371.99
IUPAC Name2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESN#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)O
InChIInChI=1S/C14H7F3N2O3S2/c15-14(16,17)12-8(11(22)9-2-1-3-23-9)4-7(5-18)13(19-12)24-6-10(20)21/h1-4H,6H2,(H,20,21)
InChIKeyKJYXJDLBRUWRNF-UHFFFAOYSA-N
XLogP3.44
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (CID 2526643) is 2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)O.
What is the InChIKey of 2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is KJYXJDLBRUWRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O3S2/c15-14(16,17)12-8(11(22)9-2-1-3-23-9)4-7(5-18)13(19-12)24-6-10(20)21/h1-4H,6H2,(H,20,21).
What are the key properties of 2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 372.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 2526643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).