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

C25H27ClF3N3O3S — CID 11156981

IUPAC4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCOc1ccc(Cl)cc1-c1c(SCC(O)CN2CCN(C)CC2)c(=O)[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C25H27ClF3N3O3S/c1-31-7-9-32(10-8-31)13-17(33)14-36-23-22(19-12-16(26)4-6-21(19)35-2)18-11-15(25(27,28)29)3-5-20(18)30-24(23)34/h3-6,11-12,17,33H,7-10,13-14H2,1-2H3,(H,30,34)
InChIKeyLSPCJCFVFNXAAW-UHFFFAOYSA-N
MW542.02 g/mol
LogP4.58
Rot. Bonds7

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

4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11156981) has the molecular formula C25H27ClF3N3O3S and a molecular weight of 542.02 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11156981
Molecular FormulaC25H27ClF3N3O3S
Molecular Weight542.02 g/mol
Exact Mass541.14
IUPAC Name4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCOc1ccc(Cl)cc1-c1c(SCC(O)CN2CCN(C)CC2)c(=O)[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C25H27ClF3N3O3S/c1-31-7-9-32(10-8-31)13-17(33)14-36-23-22(19-12-16(26)4-6-21(19)35-2)18-11-15(25(27,28)29)3-5-20(18)30-24(23)34/h3-6,11-12,17,33H,7-10,13-14H2,1-2H3,(H,30,34)
InChIKeyLSPCJCFVFNXAAW-UHFFFAOYSA-N
XLogP4.58
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.02
LogP ≤ 54.58
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-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11156981) is 4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is COc1ccc(Cl)cc1-c1c(SCC(O)CN2CCN(C)CC2)c(=O)[nH]c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is LSPCJCFVFNXAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O3S/c1-31-7-9-32(10-8-31)13-17(33)14-36-23-22(19-12-16(26)4-6-21(19)35-2)18-11-15(25(27,28)29)3-5-20(18)30-24(23)34/h3-6,11-12,17,33H,7-10,13-14H2,1-2H3,(H,30,34).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 542.02 g/mol, XLogP of 4.58, 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-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11156981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).