ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate

C15H18N2O3S — CID 19439430

IUPACethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC#N)c1ccc(SC)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-20-15(19)9-8-14(18)17(11-10-16)12-4-6-13(21-2)7-5-12/h4-7H,3,8-9,11H2,1-2H3
InChIKeyPEPROSNKZWKNBQ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.61
Rot. Bonds7

About ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate

ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate (PubChem CID 19439430) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate
PubChem CID19439430
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC#N)c1ccc(SC)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-20-15(19)9-8-14(18)17(11-10-16)12-4-6-13(21-2)7-5-12/h4-7H,3,8-9,11H2,1-2H3
InChIKeyPEPROSNKZWKNBQ-UHFFFAOYSA-N
XLogP2.61
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate
CID 19439312
ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate
CID 19439354
methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate
CID 19439362
ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511
ethyl 3-(N-methyl-4-methylsulfanylanilino)-3-oxopropanoate
CID 115138514
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate
CID 174355320
ethyl N-methyl-N-(4-methylsulfanylphenyl)carbamate
CID 173195288
2-cyano-N-methyl-N-(4-methylsulfanylphenyl)acetamide
CID 115173017
ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate
CID 21474642
propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate
CID 19439602
ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate
CID 19439410

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate (CID 19439430) is ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CC#N)c1ccc(SC)cc1.
What is the InChIKey of ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate?
The InChIKey is PEPROSNKZWKNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-20-15(19)9-8-14(18)17(11-10-16)12-4-6-13(21-2)7-5-12/h4-7H,3,8-9,11H2,1-2H3.
What are the key properties of ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate?
ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate has a molecular weight of 306.39 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate is sourced from PubChem (CID 19439430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).