4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one

C25H29N3O2S — CID 20864385

IUPAC4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one
SMILESCCn1c(=O)cc(SCC(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc21
InChIInChI=1S/C25H29N3O2S/c1-4-28-22-10-6-5-9-20(22)23(16-24(28)29)31-17-25(30)27-14-12-26(13-15-27)21-11-7-8-18(2)19(21)3/h5-11,16H,4,12-15,17H2,1-3H3
InChIKeyLZHVFBYEFLEGBZ-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.08
Rot. Bonds5

About 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one

4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one (PubChem CID 20864385) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one.

Molecular Properties

Compound Name4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one
PubChem CID20864385
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one
SMILESCCn1c(=O)cc(SCC(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc21
InChIInChI=1S/C25H29N3O2S/c1-4-28-22-10-6-5-9-20(22)23(16-24(28)29)31-17-25(30)27-14-12-26(13-15-27)21-11-7-8-18(2)19(21)3/h5-11,16H,4,12-15,17H2,1-3H3
InChIKeyLZHVFBYEFLEGBZ-UHFFFAOYSA-N
XLogP4.08
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one with MolForge

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Related Compounds

1-ethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
CID 20864364
4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
CID 20856501
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2117372
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylquinazolin-2-one
CID 46346733
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 46056295
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9152988
1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one
CID 3236276
1-[4-(2-methylphenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 112766306
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one
CID 110383358
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one?
The IUPAC name of 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one (CID 20864385) is 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one.
What is the SMILES notation for 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one?
The canonical SMILES for 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one is CCn1c(=O)cc(SCC(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc21.
What is the InChIKey of 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one?
The InChIKey is LZHVFBYEFLEGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-4-28-22-10-6-5-9-20(22)23(16-24(28)29)31-17-25(30)27-14-12-26(13-15-27)21-11-7-8-18(2)19(21)3/h5-11,16H,4,12-15,17H2,1-3H3.
What are the key properties of 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one?
4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one has a molecular weight of 435.59 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinolin-2-one is sourced from PubChem (CID 20864385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).