[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate

C21H23NO6S — CID 7813464

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)CSCC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C21H23NO6S/c1-14-4-6-15(7-5-14)22-20(24)12-29-13-21(25)28-11-18(23)17-10-16(26-2)8-9-19(17)27-3/h4-10H,11-13H2,1-3H3,(H,22,24)
InChIKeyOBVOUQFDCAPWAW-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.11
Rot. Bonds10

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7813464) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7813464
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)CSCC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C21H23NO6S/c1-14-4-6-15(7-5-14)22-20(24)12-29-13-21(25)28-11-18(23)17-10-16(26-2)8-9-19(17)27-3/h4-10H,11-13H2,1-3H3,(H,22,24)
InChIKeyOBVOUQFDCAPWAW-UHFFFAOYSA-N
XLogP3.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]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-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
[2-(4-methoxyanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7799323
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 30779612
2-[2-[1-(2-methoxy-5-methylphenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 55394981
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7628991
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813177
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 35495479
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30792260
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7628495
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7488074

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate (CID 7813464) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate is COc1ccc(OC)c(C(=O)COC(=O)CSCC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is OBVOUQFDCAPWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-14-4-6-15(7-5-14)22-20(24)12-29-13-21(25)28-11-18(23)17-10-16(26-2)8-9-19(17)27-3/h4-10H,11-13H2,1-3H3,(H,22,24).
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 417.48 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7813464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).