5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid

C15H12F3NO3S2 — CID 141127456

IUPAC5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESCC(NC(=O)c1ccc(C(=O)O)s1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO3S2/c1-8(9-2-4-10(5-3-9)24-15(16,17)18)19-13(20)11-6-7-12(23-11)14(21)22/h2-8H,1H3,(H,19,20)(H,21,22)
InChIKeyZBIIBZCDUSVXDA-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.55
Rot. Bonds5

About 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid

5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 141127456) has the molecular formula C15H12F3NO3S2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID141127456
Molecular FormulaC15H12F3NO3S2
Molecular Weight375.39 g/mol
Exact Mass375.02
IUPAC Name5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESCC(NC(=O)c1ccc(C(=O)O)s1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO3S2/c1-8(9-2-4-10(5-3-9)24-15(16,17)18)19-13(20)11-6-7-12(23-11)14(21)22/h2-8H,1H3,(H,19,20)(H,21,22)
InChIKeyZBIIBZCDUSVXDA-UHFFFAOYSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid (CID 141127456) is 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid is CC(NC(=O)c1ccc(C(=O)O)s1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is ZBIIBZCDUSVXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3S2/c1-8(9-2-4-10(5-3-9)24-15(16,17)18)19-13(20)11-6-7-12(23-11)14(21)22/h2-8H,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid?
5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 375.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 141127456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).