[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C16H18N2O3S — CID 2400868

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C16H18N2O3S/c1-18(11-3-10-17)15(19)12-21-16(20)9-6-13-4-7-14(22-2)8-5-13/h4-9H,3,11-12H2,1-2H3/b9-6+
InChIKeyPNNSXKUUQGJTGJ-RMKNXTFCSA-N
MW318.40 g/mol
LogP2.34
Rot. Bonds7

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 2400868) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID2400868
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C16H18N2O3S/c1-18(11-3-10-17)15(19)12-21-16(20)9-6-13-4-7-14(22-2)8-5-13/h4-9H,3,11-12H2,1-2H3/b9-6+
InChIKeyPNNSXKUUQGJTGJ-RMKNXTFCSA-N
XLogP2.34
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2525653
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213461
[2-(dimethylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2457681
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2397950
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2525676
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213360
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953123
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953309
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953312
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8158748
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8884017
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230921

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 2400868) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)N(C)CCC#N)cc1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is PNNSXKUUQGJTGJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-18(11-3-10-17)15(19)12-21-16(20)9-6-13-4-7-14(22-2)8-5-13/h4-9H,3,11-12H2,1-2H3/b9-6+.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 318.40 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 2400868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).