ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate

C15H18N2O3S — CID 131736126

IUPACethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NCc1ccc(OC)cc1)SC
InChIInChI=1S/C15H18N2O3S/c1-4-20-15(18)13(9-16)14(21-3)17-10-11-5-7-12(19-2)8-6-11/h5-8,17H,4,10H2,1-3H3/b14-13+
InChIKeyCIBOZNKMOGLOSR-BUHFOSPRSA-N
MW306.39 g/mol
LogP2.45
Rot. Bonds7

About ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate

ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate (PubChem CID 131736126) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
PubChem CID131736126
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NCc1ccc(OC)cc1)SC
InChIInChI=1S/C15H18N2O3S/c1-4-20-15(18)13(9-16)14(21-3)17-10-11-5-7-12(19-2)8-6-11/h5-8,17H,4,10H2,1-3H3/b14-13+
InChIKeyCIBOZNKMOGLOSR-BUHFOSPRSA-N
XLogP2.45
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile
CID 19610575
ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate
CID 154064066
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
(E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide
CID 6022139
ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate
CID 137420132
N'-[(4-methoxyphenyl)methyl]oxamide
CID 2243752
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
2-cyano-N-[[4-(4-methoxyphenoxy)phenyl]methyl]acetamide
CID 20984709
ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate
CID 169409591
ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate
CID 8604589

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate (CID 131736126) is ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate is CCOC(=O)/C(C#N)=C(\NCc1ccc(OC)cc1)SC.
What is the InChIKey of ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate?
The InChIKey is CIBOZNKMOGLOSR-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-4-20-15(18)13(9-16)14(21-3)17-10-11-5-7-12(19-2)8-6-11/h5-8,17H,4,10H2,1-3H3/b14-13+.
What are the key properties of ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate?
ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate has a molecular weight of 306.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 131736126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).