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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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).