4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C23H24ClF3N2O3S — CID 11202851

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCCN(CC)C[C@H](O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C23H24ClF3N2O3S/c1-3-29(4-2)11-15(30)12-33-21-20(17-10-14(24)6-8-19(17)31)16-9-13(23(25,26)27)5-7-18(16)28-22(21)32/h5-10,15,30-31H,3-4,11-12H2,1-2H3,(H,28,32)/t15-/m0/s1
InChIKeyQLZFEFLJXAQBPU-HNNXBMFYSA-N
MW500.97 g/mol
LogP5.37
Rot. Bonds8

About 4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11202851) has the molecular formula C23H24ClF3N2O3S and a molecular weight of 500.97 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11202851
Molecular FormulaC23H24ClF3N2O3S
Molecular Weight500.97 g/mol
Exact Mass500.11
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCCN(CC)C[C@H](O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C23H24ClF3N2O3S/c1-3-29(4-2)11-15(30)12-33-21-20(17-10-14(24)6-8-19(17)31)16-9-13(23(25,26)27)5-7-18(16)28-22(21)32/h5-10,15,30-31H,3-4,11-12H2,1-2H3,(H,28,32)/t15-/m0/s1
InChIKeyQLZFEFLJXAQBPU-HNNXBMFYSA-N
XLogP5.37
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.97
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11202851) is 4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is CCN(CC)C[C@H](O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is QLZFEFLJXAQBPU-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O3S/c1-3-29(4-2)11-15(30)12-33-21-20(17-10-14(24)6-8-19(17)31)16-9-13(23(25,26)27)5-7-18(16)28-22(21)32/h5-10,15,30-31H,3-4,11-12H2,1-2H3,(H,28,32)/t15-/m0/s1.
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 500.97 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[(2S)-3-(diethylamino)-2-hydroxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11202851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).