methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate

C14H16N2O2S — CID 10333674

IUPACmethyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\NCCc1ccccc1)SC
InChIInChI=1S/C14H16N2O2S/c1-18-14(17)12(10-15)13(19-2)16-9-8-11-6-4-3-5-7-11/h3-7,16H,8-9H2,1-2H3/b13-12+
InChIKeyHKWIYOIJADYVCS-OUKQBFOZSA-N
MW276.36 g/mol
LogP2.09
Rot. Bonds6

About methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate

methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate (PubChem CID 10333674) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate
PubChem CID10333674
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\NCCc1ccccc1)SC
InChIInChI=1S/C14H16N2O2S/c1-18-14(17)12(10-15)13(19-2)16-9-8-11-6-4-3-5-7-11/h3-7,16H,8-9H2,1-2H3/b13-12+
InChIKeyHKWIYOIJADYVCS-OUKQBFOZSA-N
XLogP2.09
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
CID 5177083
(Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide
CID 102051968
ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
CID 131736126
methyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 15006667
N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide
CID 4215678
2-cyano-N-(2-phenylethyl)butanamide
CID 55207760
methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate
CID 88706540
methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate
CID 102268748
methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate
CID 2892674
methyl 2-(2-phenylethylcarbamoyl)benzoate
CID 23935800
Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate
CID 71444569
3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
CID 71334604

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate (CID 10333674) is methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate is COC(=O)/C(C#N)=C(\NCCc1ccccc1)SC.
What is the InChIKey of methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate?
The InChIKey is HKWIYOIJADYVCS-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-18-14(17)12(10-15)13(19-2)16-9-8-11-6-4-3-5-7-11/h3-7,16H,8-9H2,1-2H3/b13-12+.
What are the key properties of methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate?
methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate has a molecular weight of 276.36 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate is sourced from PubChem (CID 10333674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).