6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one

C15H13ClF3NO3S — CID 142678985

IUPAC6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one
SMILESCC(C)C(=O)C1C(=O)c2cc(Cl)cc(C(F)(F)F)c2N=C1S(C)=O
InChIInChI=1S/C15H13ClF3NO3S/c1-6(2)12(21)10-13(22)8-4-7(16)5-9(15(17,18)19)11(8)20-14(10)24(3)23/h4-6,10H,1-3H3
InChIKeySENOSRDEGQPSHF-UHFFFAOYSA-N
MW379.79 g/mol
LogP3.80
Rot. Bonds2

About 6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one

6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one (PubChem CID 142678985) has the molecular formula C15H13ClF3NO3S and a molecular weight of 379.79 g/mol. Its IUPAC name is 6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one
PubChem CID142678985
Molecular FormulaC15H13ClF3NO3S
Molecular Weight379.79 g/mol
Exact Mass379.03
IUPAC Name6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one
SMILESCC(C)C(=O)C1C(=O)c2cc(Cl)cc(C(F)(F)F)c2N=C1S(C)=O
InChIInChI=1S/C15H13ClF3NO3S/c1-6(2)12(21)10-13(22)8-4-7(16)5-9(15(17,18)19)11(8)20-14(10)24(3)23/h4-6,10H,1-3H3
InChIKeySENOSRDEGQPSHF-UHFFFAOYSA-N
XLogP3.80
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one?
The IUPAC name of 6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one (CID 142678985) is 6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one.
What is the SMILES notation for 6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one?
The canonical SMILES for 6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one is CC(C)C(=O)C1C(=O)c2cc(Cl)cc(C(F)(F)F)c2N=C1S(C)=O.
What is the InChIKey of 6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one?
The InChIKey is SENOSRDEGQPSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO3S/c1-6(2)12(21)10-13(22)8-4-7(16)5-9(15(17,18)19)11(8)20-14(10)24(3)23/h4-6,10H,1-3H3.
What are the key properties of 6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one?
6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one has a molecular weight of 379.79 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one is sourced from PubChem (CID 142678985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).