4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C25H25ClF3N3O3S — CID 10370039

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCN1CCN(CCC(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1
InChIInChI=1S/C25H25ClF3N3O3S/c1-31-8-10-32(11-9-31)7-6-17(33)14-36-23-22(19-13-16(26)3-5-21(19)34)18-12-15(25(27,28)29)2-4-20(18)30-24(23)35/h2-5,12-13,34H,6-11,14H2,1H3,(H,30,35)
InChIKeyMMCCUBIFCATHKP-UHFFFAOYSA-N
MW540.01 g/mol
LogP4.87
Rot. Bonds7

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

4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 10370039) has the molecular formula C25H25ClF3N3O3S and a molecular weight of 540.01 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID10370039
Molecular FormulaC25H25ClF3N3O3S
Molecular Weight540.01 g/mol
Exact Mass539.13
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCN1CCN(CCC(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1
InChIInChI=1S/C25H25ClF3N3O3S/c1-31-8-10-32(11-9-31)7-6-17(33)14-36-23-22(19-13-16(26)3-5-21(19)34)18-12-15(25(27,28)29)2-4-20(18)30-24(23)35/h2-5,12-13,34H,6-11,14H2,1H3,(H,30,35)
InChIKeyMMCCUBIFCATHKP-UHFFFAOYSA-N
XLogP4.87
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.01
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(5-Chloro-2-hydroxy-phenyl)-3-(2-hydroxy-ethyl)-2-oxo-6-trifluoromethyl-2H-quinolin-1-yl]-acetamide
CID 11669364
3-Amino-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)quinolin-2(1H)-one
CID 9841550
4-(5-chloro-2-hydroxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]-6-(trifluoromethyl)-1H-quinolin-2-one
CID 9843658
1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide
CID 10030189
4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11156981
4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11157177
N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 11157728
4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11168763
4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11189222
N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]propane-1-sulfonamide
CID 11192361
4-(5-Chloro-2-hydroxy-phenyl)-3-[3-((S)-diethyl-amino)-2-hydroxy-propylsulfanyl]-6-trifluoromethyl-1H-quinolin-2-one
CID 11202851
3-[5-(4-acetylpiperazin-1-yl)-2-oxopentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11204026

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 10370039) is 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is CN1CCN(CCC(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is MMCCUBIFCATHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O3S/c1-31-8-10-32(11-9-31)7-6-17(33)14-36-23-22(19-13-16(26)3-5-21(19)34)18-12-15(25(27,28)29)2-4-20(18)30-24(23)35/h2-5,12-13,34H,6-11,14H2,1H3,(H,30,35).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 540.01 g/mol, XLogP of 4.87, 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-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 10370039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).