4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid

C15H12F3NO3S2 — CID 162651494

IUPAC4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2ccc(SC(F)(F)F)cc2)c(C(=O)O)c1C
InChIInChI=1S/C15H12F3NO3S2/c1-7-8(2)23-13(11(7)14(21)22)19-12(20)9-3-5-10(6-4-9)24-15(16,17)18/h3-6H,1-2H3,(H,19,20)(H,21,22)
InChIKeyJJADZNPAUOBCIW-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.93
Rot. Bonds4

About 4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid

4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid (PubChem CID 162651494) has the molecular formula C15H12F3NO3S2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid
PubChem CID162651494
Molecular FormulaC15H12F3NO3S2
Molecular Weight375.39 g/mol
Exact Mass375.02
IUPAC Name4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2ccc(SC(F)(F)F)cc2)c(C(=O)O)c1C
InChIInChI=1S/C15H12F3NO3S2/c1-7-8(2)23-13(11(7)14(21)22)19-12(20)9-3-5-10(6-4-9)24-15(16,17)18/h3-6H,1-2H3,(H,19,20)(H,21,22)
InChIKeyJJADZNPAUOBCIW-UHFFFAOYSA-N
XLogP4.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid (CID 162651494) is 4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid is Cc1sc(NC(=O)c2ccc(SC(F)(F)F)cc2)c(C(=O)O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is JJADZNPAUOBCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3S2/c1-7-8(2)23-13(11(7)14(21)22)19-12(20)9-3-5-10(6-4-9)24-15(16,17)18/h3-6H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid?
4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 375.39 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 162651494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).