ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate

C15H18N2O3S — CID 43618394

IUPACethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
SMILESCCOC(=O)CSCCCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H18N2O3S/c1-2-20-15(19)11-21-8-4-7-14(18)17-13-6-3-5-12(9-13)10-16/h3,5-6,9H,2,4,7-8,11H2,1H3,(H,17,18)
InChIKeyHSZADAIVYCDODL-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.57
Rot. Bonds8

About ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate

ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate (PubChem CID 43618394) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
PubChem CID43618394
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
SMILESCCOC(=O)CSCCCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H18N2O3S/c1-2-20-15(19)11-21-8-4-7-14(18)17-13-6-3-5-12(9-13)10-16/h3,5-6,9H,2,4,7-8,11H2,1H3,(H,17,18)
InChIKeyHSZADAIVYCDODL-UHFFFAOYSA-N
XLogP2.57
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]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

4-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804
methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
CID 43617799
ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648303
N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide
CID 43446104
N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982247
N-(3-cyanophenyl)octanamide
CID 4958584
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
N-(3-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanamide
CID 110689054
N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide
CID 28887997
ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate
CID 115563389
N-(3-cyanophenyl)-4-propylsulfinylbutanamide
CID 64690477
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate (CID 43618394) is ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate is CCOC(=O)CSCCCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate?
The InChIKey is HSZADAIVYCDODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-20-15(19)11-21-8-4-7-14(18)17-13-6-3-5-12(9-13)10-16/h3,5-6,9H,2,4,7-8,11H2,1H3,(H,17,18).
What are the key properties of ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate?
ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate has a molecular weight of 306.39 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate is sourced from PubChem (CID 43618394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).