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

C13H7F3N2O2S2 — CID 627201

IUPAC2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESN#Cc1c(-c2cccs2)cc(C(F)(F)F)nc1SCC(=O)O
InChIInChI=1S/C13H7F3N2O2S2/c14-13(15,16)10-4-7(9-2-1-3-21-9)8(5-17)12(18-10)22-6-11(19)20/h1-4H,6H2,(H,19,20)
InChIKeyFEQDIZNRMFFYJZ-UHFFFAOYSA-N
MW344.34 g/mol
LogP3.88
Rot. Bonds4

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

2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 627201) has the molecular formula C13H7F3N2O2S2 and a molecular weight of 344.34 g/mol. Its IUPAC name is 2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID627201
Molecular FormulaC13H7F3N2O2S2
Molecular Weight344.34 g/mol
Exact Mass343.99
IUPAC Name2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESN#Cc1c(-c2cccs2)cc(C(F)(F)F)nc1SCC(=O)O
InChIInChI=1S/C13H7F3N2O2S2/c14-13(15,16)10-4-7(9-2-1-3-21-9)8(5-17)12(18-10)22-6-11(19)20/h1-4H,6H2,(H,19,20)
InChIKeyFEQDIZNRMFFYJZ-UHFFFAOYSA-N
XLogP3.88
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56688107
2-(2-methylprop-2-enylsulfanyl)-6-phenyl-4-thiophen-2-ylpyridine-3-carbonitrile
CID 681158
ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 23249049
2-[(3-cyano-6-naphthalen-2-yl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide
CID 1010503
2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 6984680
2-(2-oxopropylsulfanyl)-6-pyrazin-2-yl-4-thiophen-2-ylpyridine-3-carbonitrile
CID 168859889
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 1301831
2-[[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
CID 2526643
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide
CID 40736054
N-butan-2-yl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 43032379
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide
CID 1230643
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3132914

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (CID 627201) is 2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is N#Cc1c(-c2cccs2)cc(C(F)(F)F)nc1SCC(=O)O.
What is the InChIKey of 2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is FEQDIZNRMFFYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S2/c14-13(15,16)10-4-7(9-2-1-3-21-9)8(5-17)12(18-10)22-6-11(19)20/h1-4H,6H2,(H,19,20).
What are the key properties of 2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 344.34 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 627201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).