4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C23H22ClF3N2O4S — CID 11443703

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CN1CCC(O)C1
InChIInChI=1S/C23H22ClF3N2O4S/c24-13-2-4-19(32)17(8-13)20-16-7-12(23(25,26)27)1-3-18(16)28-22(33)21(20)34-11-15(31)10-29-6-5-14(30)9-29/h1-4,7-8,14-15,30-32H,5-6,9-11H2,(H,28,33)
InChIKeyBAWRGFKHUBEWQS-UHFFFAOYSA-N
MW514.95 g/mol
LogP4.09
Rot. Bonds6

About 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11443703) has the molecular formula C23H22ClF3N2O4S and a molecular weight of 514.95 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11443703
Molecular FormulaC23H22ClF3N2O4S
Molecular Weight514.95 g/mol
Exact Mass514.09
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CN1CCC(O)C1
InChIInChI=1S/C23H22ClF3N2O4S/c24-13-2-4-19(32)17(8-13)20-16-7-12(23(25,26)27)1-3-18(16)28-22(33)21(20)34-11-15(31)10-29-6-5-14(30)9-29/h1-4,7-8,14-15,30-32H,5-6,9-11H2,(H,28,33)
InChIKeyBAWRGFKHUBEWQS-UHFFFAOYSA-N
XLogP4.09
TPSA96.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.95
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11443703) is 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CN1CCC(O)C1.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is BAWRGFKHUBEWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O4S/c24-13-2-4-19(32)17(8-13)20-16-7-12(23(25,26)27)1-3-18(16)28-22(33)21(20)34-11-15(31)10-29-6-5-14(30)9-29/h1-4,7-8,14-15,30-32H,5-6,9-11H2,(H,28,33).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 514.95 g/mol, XLogP of 4.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11443703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).