[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

C22H19ClO3S — CID 7701826

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESCc1ccc(C)c(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c1
InChIInChI=1S/C22H19ClO3S/c1-14-9-10-15(2)17(11-14)19(24)12-26-21(25)13-27-20-8-4-6-16-5-3-7-18(23)22(16)20/h3-11H,12-13H2,1-2H3
InChIKeyBJDCHDBCOLSJML-UHFFFAOYSA-N
MW398.91 g/mol
LogP5.63
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (PubChem CID 7701826) has the molecular formula C22H19ClO3S and a molecular weight of 398.91 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
PubChem CID7701826
Molecular FormulaC22H19ClO3S
Molecular Weight398.91 g/mol
Exact Mass398.07
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESCc1ccc(C)c(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c1
InChIInChI=1S/C22H19ClO3S/c1-14-9-10-15(2)17(11-14)19(24)12-26-21(25)13-27-20-8-4-6-16-5-3-7-18(23)22(16)20/h3-11H,12-13H2,1-2H3
InChIKeyBJDCHDBCOLSJML-UHFFFAOYSA-N
XLogP5.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 4009249
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 23740202
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 4298323
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 2513008
ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3379496
[2-(cyclopropylamino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 3508705
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7985395
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7702097
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2448864
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 35563802
ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2114113
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (CID 7701826) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is Cc1ccc(C)c(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The InChIKey is BJDCHDBCOLSJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO3S/c1-14-9-10-15(2)17(11-14)19(24)12-26-21(25)13-27-20-8-4-6-16-5-3-7-18(23)22(16)20/h3-11H,12-13H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate has a molecular weight of 398.91 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is sourced from PubChem (CID 7701826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).