3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one

C24H20F3NO3S2 — CID 68878419

IUPAC3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one
SMILESCCCS(=O)(=O)c1ccc(-c2cccc(-c3c(C)c(=O)[nH]c4c(C(F)(F)F)cccc34)c2)s1
InChIInChI=1S/C24H20F3NO3S2/c1-3-12-33(30,31)20-11-10-19(32-20)15-6-4-7-16(13-15)21-14(2)23(29)28-22-17(21)8-5-9-18(22)24(25,26)27/h4-11,13H,3,12H2,1-2H3,(H,28,29)
InChIKeyXTFPAYKFJPEIFP-UHFFFAOYSA-N
MW491.56 g/mol
LogP6.43
Rot. Bonds5

About 3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one

3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 68878419) has the molecular formula C24H20F3NO3S2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID68878419
Molecular FormulaC24H20F3NO3S2
Molecular Weight491.56 g/mol
Exact Mass491.08
IUPAC Name3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one
SMILESCCCS(=O)(=O)c1ccc(-c2cccc(-c3c(C)c(=O)[nH]c4c(C(F)(F)F)cccc34)c2)s1
InChIInChI=1S/C24H20F3NO3S2/c1-3-12-33(30,31)20-11-10-19(32-20)15-6-4-7-16(13-15)21-14(2)23(29)28-22-17(21)8-5-9-18(22)24(25,26)27/h4-11,13H,3,12H2,1-2H3,(H,28,29)
InChIKeyXTFPAYKFJPEIFP-UHFFFAOYSA-N
XLogP6.43
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one (CID 68878419) is 3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one is CCCS(=O)(=O)c1ccc(-c2cccc(-c3c(C)c(=O)[nH]c4c(C(F)(F)F)cccc34)c2)s1.
What is the InChIKey of 3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is XTFPAYKFJPEIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3S2/c1-3-12-33(30,31)20-11-10-19(32-20)15-6-4-7-16(13-15)21-14(2)23(29)28-22-17(21)8-5-9-18(22)24(25,26)27/h4-11,13H,3,12H2,1-2H3,(H,28,29).
What are the key properties of 3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one?
3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 491.56 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(5-propylsulfonylthiophen-2-yl)phenyl]-8-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 68878419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).