4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C24H24ClF3N2O3S2 — CID 11168763

IUPAC4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCOc1ccc(Cl)cc1-c1c(SCC(O)CN2CCSCC2)c(=O)[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C24H24ClF3N2O3S2/c1-33-20-5-3-15(25)11-18(20)21-17-10-14(24(26,27)28)2-4-19(17)29-23(32)22(21)35-13-16(31)12-30-6-8-34-9-7-30/h2-5,10-11,16,31H,6-9,12-13H2,1H3,(H,29,32)
InChIKeyRDSDHVFGSILSQU-UHFFFAOYSA-N
MW545.05 g/mol
LogP5.38
Rot. Bonds7

About 4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11168763) has the molecular formula C24H24ClF3N2O3S2 and a molecular weight of 545.05 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11168763
Molecular FormulaC24H24ClF3N2O3S2
Molecular Weight545.05 g/mol
Exact Mass544.09
IUPAC Name4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCOc1ccc(Cl)cc1-c1c(SCC(O)CN2CCSCC2)c(=O)[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C24H24ClF3N2O3S2/c1-33-20-5-3-15(25)11-18(20)21-17-10-14(24(26,27)28)2-4-19(17)29-23(32)22(21)35-13-16(31)12-30-6-8-34-9-7-30/h2-5,10-11,16,31H,6-9,12-13H2,1H3,(H,29,32)
InChIKeyRDSDHVFGSILSQU-UHFFFAOYSA-N
XLogP5.38
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.05
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11168763) is 4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is COc1ccc(Cl)cc1-c1c(SCC(O)CN2CCSCC2)c(=O)[nH]c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is RDSDHVFGSILSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O3S2/c1-33-20-5-3-15(25)11-18(20)21-17-10-14(24(26,27)28)2-4-19(17)29-23(32)22(21)35-13-16(31)12-30-6-8-34-9-7-30/h2-5,10-11,16,31H,6-9,12-13H2,1H3,(H,29,32).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 545.05 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11168763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).