ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate

C13H14N2O3S — CID 95929289

IUPACethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/Oc1cccc(N)c1)SC
InChIInChI=1S/C13H14N2O3S/c1-3-17-12(16)11(8-14)13(19-2)18-10-6-4-5-9(15)7-10/h4-7H,3,15H2,1-2H3/b13-11-
InChIKeyWUHFYMGHFTYVLE-QBFSEMIESA-N
MW278.33 g/mol
LogP2.31
Rot. Bonds5

About ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate

ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate (PubChem CID 95929289) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate
PubChem CID95929289
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/Oc1cccc(N)c1)SC
InChIInChI=1S/C13H14N2O3S/c1-3-17-12(16)11(8-14)13(19-2)18-10-6-4-5-9(15)7-10/h4-7H,3,15H2,1-2H3/b13-11-
InChIKeyWUHFYMGHFTYVLE-QBFSEMIESA-N
XLogP2.31
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate
CID 54706147
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
CID 131736126
ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
CID 10834180
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
CID 4653028

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate (CID 95929289) is ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate is CCOC(=O)/C(C#N)=C(/Oc1cccc(N)c1)SC.
What is the InChIKey of ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate?
The InChIKey is WUHFYMGHFTYVLE-QBFSEMIESA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-17-12(16)11(8-14)13(19-2)18-10-6-4-5-9(15)7-10/h4-7H,3,15H2,1-2H3/b13-11-.
What are the key properties of ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate?
ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate has a molecular weight of 278.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3-aminophenoxy)-2-cyano-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 95929289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).