4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

C16H12F3NO2S2 — CID 129012594

IUPAC4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C16H12F3NO2S2/c1-8(2)23-15-11(7-20)12(13(24-15)14(21)22)9-3-5-10(6-4-9)16(17,18)19/h3-6,8H,1-2H3,(H,21,22)
InChIKeyIAIAEYGARZKRHM-UHFFFAOYSA-N
MW371.41 g/mol
LogP5.50
Rot. Bonds4

About 4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 129012594) has the molecular formula C16H12F3NO2S2 and a molecular weight of 371.41 g/mol. Its IUPAC name is 4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
PubChem CID129012594
Molecular FormulaC16H12F3NO2S2
Molecular Weight371.41 g/mol
Exact Mass371.03
IUPAC Name4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C16H12F3NO2S2/c1-8(2)23-15-11(7-20)12(13(24-15)14(21)22)9-3-5-10(6-4-9)16(17,18)19/h3-6,8H,1-2H3,(H,21,22)
InChIKeyIAIAEYGARZKRHM-UHFFFAOYSA-N
XLogP5.50
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.41
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (CID 129012594) is 4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is CC(C)Sc1sc(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)c1C#N.
What is the InChIKey of 4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is IAIAEYGARZKRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2S2/c1-8(2)23-15-11(7-20)12(13(24-15)14(21)22)9-3-5-10(6-4-9)16(17,18)19/h3-6,8H,1-2H3,(H,21,22).
What are the key properties of 4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 371.41 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-propan-2-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 129012594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).