[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate

C21H24ClNO5S — CID 30109495

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate
SMILESCOc1ccc(CCN(C)C(=O)COC(=O)CSc2ccccc2Cl)cc1OC
InChIInChI=1S/C21H24ClNO5S/c1-23(11-10-15-8-9-17(26-2)18(12-15)27-3)20(24)13-28-21(25)14-29-19-7-5-4-6-16(19)22/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyVSQSXYASOQZFFS-UHFFFAOYSA-N
MW437.95 g/mol
LogP3.69
Rot. Bonds10

About [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate

[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate (PubChem CID 30109495) has the molecular formula C21H24ClNO5S and a molecular weight of 437.95 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate
PubChem CID30109495
Molecular FormulaC21H24ClNO5S
Molecular Weight437.95 g/mol
Exact Mass437.11
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate
SMILESCOc1ccc(CCN(C)C(=O)COC(=O)CSc2ccccc2Cl)cc1OC
InChIInChI=1S/C21H24ClNO5S/c1-23(11-10-15-8-9-17(26-2)18(12-15)27-3)20(24)13-28-21(25)14-29-19-7-5-4-6-16(19)22/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyVSQSXYASOQZFFS-UHFFFAOYSA-N
XLogP3.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 16617464
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 34653525
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7634933
5-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 9085023
2-(4-benzoylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 24979721
2-(2-acetamidophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7873862
2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 4784990
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate
CID 42976920
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 2381288
(2R)-N-(2-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 9461268

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate (CID 30109495) is [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate is COc1ccc(CCN(C)C(=O)COC(=O)CSc2ccccc2Cl)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate?
The InChIKey is VSQSXYASOQZFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5S/c1-23(11-10-15-8-9-17(26-2)18(12-15)27-3)20(24)13-28-21(25)14-29-19-7-5-4-6-16(19)22/h4-9,12H,10-11,13-14H2,1-3H3.
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate?
[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate has a molecular weight of 437.95 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 30109495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).