4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide

C22H15F3N2O3S2 — CID 68879526

IUPAC4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)s2)c1
InChIInChI=1S/C22H15F3N2O3S2/c1-32(29,30)13-5-2-4-12(10-13)17-8-9-18(31-17)19-14-6-3-7-16(22(23,24)25)20(14)27-11-15(19)21(26)28/h2-11H,1H3,(H2,26,28)
InChIKeyJLIOPBOPIKWREJ-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.15
Rot. Bonds4

About 4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide

4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 68879526) has the molecular formula C22H15F3N2O3S2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID68879526
Molecular FormulaC22H15F3N2O3S2
Molecular Weight476.50 g/mol
Exact Mass476.05
IUPAC Name4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)s2)c1
InChIInChI=1S/C22H15F3N2O3S2/c1-32(29,30)13-5-2-4-12(10-13)17-8-9-18(31-17)19-14-6-3-7-16(22(23,24)25)20(14)27-11-15(19)21(26)28/h2-11H,1H3,(H2,26,28)
InChIKeyJLIOPBOPIKWREJ-UHFFFAOYSA-N
XLogP5.15
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide (CID 68879526) is 4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide is CS(=O)(=O)c1cccc(-c2ccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)s2)c1.
What is the InChIKey of 4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is JLIOPBOPIKWREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3S2/c1-32(29,30)13-5-2-4-12(10-13)17-8-9-18(31-17)19-14-6-3-7-16(22(23,24)25)20(14)27-11-15(19)21(26)28/h2-11H,1H3,(H2,26,28).
What are the key properties of 4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide?
4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 68879526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).