4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C26H29ClF3N3O3S — CID 11157177

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCN(C)CCCN(C)CCC(=O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C26H29ClF3N3O3S/c1-32(2)10-4-11-33(3)12-9-18(34)15-37-24-23(20-14-17(27)6-8-22(20)35)19-13-16(26(28,29)30)5-7-21(19)31-25(24)36/h5-8,13-14,35H,4,9-12,15H2,1-3H3,(H,31,36)
InChIKeyZQTZXIFUPWWHDG-UHFFFAOYSA-N
MW556.05 g/mol
LogP5.51
Rot. Bonds11

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

4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11157177) has the molecular formula C26H29ClF3N3O3S and a molecular weight of 556.05 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11157177
Molecular FormulaC26H29ClF3N3O3S
Molecular Weight556.05 g/mol
Exact Mass555.16
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCN(C)CCCN(C)CCC(=O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C26H29ClF3N3O3S/c1-32(2)10-4-11-33(3)12-9-18(34)15-37-24-23(20-14-17(27)6-8-22(20)35)19-13-16(26(28,29)30)5-7-21(19)31-25(24)36/h5-8,13-14,35H,4,9-12,15H2,1-3H3,(H,31,36)
InChIKeyZQTZXIFUPWWHDG-UHFFFAOYSA-N
XLogP5.51
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.05
LogP ≤ 55.51
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-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11157177) is 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is CN(C)CCCN(C)CCC(=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-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is ZQTZXIFUPWWHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O3S/c1-32(2)10-4-11-33(3)12-9-18(34)15-37-24-23(20-14-17(27)6-8-22(20)35)19-13-16(26(28,29)30)5-7-21(19)31-25(24)36/h5-8,13-14,35H,4,9-12,15H2,1-3H3,(H,31,36).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 556.05 g/mol, XLogP of 5.51, 11 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-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11157177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).