[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate

C22H24N2O3S — CID 7675972

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)CSc2ccc(C)cc2C)cc1
InChIInChI=1S/C22H24N2O3S/c1-16-5-8-19(9-6-16)24(12-4-11-23)21(25)14-27-22(26)15-28-20-10-7-17(2)13-18(20)3/h5-10,13H,4,12,14-15H2,1-3H3
InChIKeyAMRSYZXQVVGYEL-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.19
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate (PubChem CID 7675972) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
PubChem CID7675972
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)CSc2ccc(C)cc2C)cc1
InChIInChI=1S/C22H24N2O3S/c1-16-5-8-19(9-6-16)24(12-4-11-23)21(25)14-27-22(26)15-28-20-10-7-17(2)13-18(20)3/h5-10,13H,4,12,14-15H2,1-3H3
InChIKeyAMRSYZXQVVGYEL-UHFFFAOYSA-N
XLogP4.19
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate with MolForge

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Related Compounds

N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 2086785
N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 30422819
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598139
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 41483208
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 8786837
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 8786834
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24980694
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750831
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-cyanobenzoate
CID 2592354
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855024
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133503
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571995

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate (CID 7675972) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate is Cc1ccc(N(CCC#N)C(=O)COC(=O)CSc2ccc(C)cc2C)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The InChIKey is AMRSYZXQVVGYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16-5-8-19(9-6-16)24(12-4-11-23)21(25)14-27-22(26)15-28-20-10-7-17(2)13-18(20)3/h5-10,13H,4,12,14-15H2,1-3H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate has a molecular weight of 396.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7675972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).