ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate

C14H14N2O3S — CID 166593676

IUPACethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NC(=O)c1ccccc1)SC
InChIInChI=1S/C14H14N2O3S/c1-3-19-14(18)11(9-15)13(20-2)16-12(17)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,16,17)/b13-11+
InChIKeyRQYHLJQDPMSGKC-ACCUITESSA-N
MW290.34 g/mol
LogP2.08
Rot. Bonds5

About ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate

ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate (PubChem CID 166593676) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
PubChem CID166593676
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Nameethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NC(=O)c1ccccc1)SC
InChIInChI=1S/C14H14N2O3S/c1-3-19-14(18)11(9-15)13(20-2)16-12(17)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,16,17)/b13-11+
InChIKeyRQYHLJQDPMSGKC-ACCUITESSA-N
XLogP2.08
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.08
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

ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate
CID 54689780
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid
CID 95929287
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate
CID 43836129
ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate
CID 54679380
methyl (Z)-2-cyano-3-methylsulfanyl-3-[(4-nitrobenzoyl)amino]prop-2-enoate
CID 13154283
ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
CID 4653028
[(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium
CID 6199623
ethyl 3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 91331196

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate (CID 166593676) is ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate is CCOC(=O)/C(C#N)=C(\NC(=O)c1ccccc1)SC.
What is the InChIKey of ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate?
The InChIKey is RQYHLJQDPMSGKC-ACCUITESSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-3-19-14(18)11(9-15)13(20-2)16-12(17)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,16,17)/b13-11+.
What are the key properties of ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate?
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate has a molecular weight of 290.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 166593676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).