[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

C18H23N3O4S — CID 7430081

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCC(=O)N(C)CCC#N)c(C)c1
InChIInChI=1S/C18H23N3O4S/c1-13-5-6-15(14(2)9-13)20-16(22)11-26-12-18(24)25-10-17(23)21(3)8-4-7-19/h5-6,9H,4,8,10-12H2,1-3H3,(H,20,22)
InChIKeyTYXPHJIWRLTTEU-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.89
Rot. Bonds9

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7430081) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7430081
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCC(=O)N(C)CCC#N)c(C)c1
InChIInChI=1S/C18H23N3O4S/c1-13-5-6-15(14(2)9-13)20-16(22)11-26-12-18(24)25-10-17(23)21(3)8-4-7-19/h5-6,9H,4,8,10-12H2,1-3H3,(H,20,22)
InChIKeyTYXPHJIWRLTTEU-UHFFFAOYSA-N
XLogP1.89
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429916
ethyl 2-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]sulfanylacetate
CID 8604529
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7465508
(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7430388
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 30905320
[(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429835
2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-prop-2-enylacetamide
CID 9442218
2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7465496
2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide
CID 82183116
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (CID 7430081) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)CSCC(=O)OCC(=O)N(C)CCC#N)c(C)c1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is TYXPHJIWRLTTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-13-5-6-15(14(2)9-13)20-16(22)11-26-12-18(24)25-10-17(23)21(3)8-4-7-19/h5-6,9H,4,8,10-12H2,1-3H3,(H,20,22).
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 377.47 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7430081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).