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

C22H20ClNO5S — CID 35563802

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c1
InChIInChI=1S/C22H20ClNO5S/c1-27-15-9-10-18(28-2)17(11-15)24-20(25)12-29-21(26)13-30-19-8-4-6-14-5-3-7-16(23)22(14)19/h3-11H,12-13H2,1-2H3,(H,24,25)
InChIKeyICCIDYOCLFQQGA-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.78
Rot. Bonds8

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

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (PubChem CID 35563802) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
PubChem CID35563802
Molecular FormulaC22H20ClNO5S
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c1
InChIInChI=1S/C22H20ClNO5S/c1-27-15-9-10-18(28-2)17(11-15)24-20(25)12-29-21(26)13-30-19-8-4-6-14-5-3-7-16(23)22(14)19/h3-11H,12-13H2,1-2H3,(H,24,25)
InChIKeyICCIDYOCLFQQGA-UHFFFAOYSA-N
XLogP4.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,5-dimethoxyanilino)-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-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 23740202
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 2497046
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 2513008
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 23966002
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555281
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate
CID 42976920
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7985395
[2-(2,5-dimethoxyanilino)-2-oxoethyl] propanoate
CID 2086138
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836307
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7676056
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8597894
[2-(cyclopropylamino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 3508705

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (CID 35563802) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is COc1ccc(OC)c(NC(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The InChIKey is ICCIDYOCLFQQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c1-27-15-9-10-18(28-2)17(11-15)24-20(25)12-29-21(26)13-30-19-8-4-6-14-5-3-7-16(23)22(14)19/h3-11H,12-13H2,1-2H3,(H,24,25).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate has a molecular weight of 445.92 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is sourced from PubChem (CID 35563802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).