[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C19H18N2O5S — CID 2397585

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCc2cccs2)ccc1OCC#N
InChIInChI=1S/C19H18N2O5S/c1-24-17-11-14(4-6-16(17)25-9-8-20)5-7-19(23)26-13-18(22)21-12-15-3-2-10-27-15/h2-7,10-11H,9,12-13H2,1H3,(H,21,22)/b7-5+
InChIKeyLLOGLJNRXXYCSY-FNORWQNLSA-N
MW386.43 g/mol
LogP2.53
Rot. Bonds9

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 2397585) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID2397585
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCc2cccs2)ccc1OCC#N
InChIInChI=1S/C19H18N2O5S/c1-24-17-11-14(4-6-16(17)25-9-8-20)5-7-19(23)26-13-18(22)21-12-15-3-2-10-27-15/h2-7,10-11H,9,12-13H2,1H3,(H,21,22)/b7-5+
InChIKeyLLOGLJNRXXYCSY-FNORWQNLSA-N
XLogP2.53
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 728907
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2364828
Thiophene-2-carboxylic acid 1-[2-(3,4-dimethoxy-phenyl)-ethylcarbamoyl]-ethyl ester
CID 3220261
[2-[2-(3,4-Dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4438642
2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-N-(thiophen-2-ylmethyl)acetamide
CID 8551532
2-(4-methylphenoxy)-N-[(thiophen-2-yl)methyl]acetamide
CID 2092599
N-ethyl-2-(2-hydroxy-4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67510666
N-ethyl-2-(3-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67510929
N-ethyl-2-(2-hydroxy-5-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67511619
2-Cyano-3-(3,4-dimethoxy-phenyl)-N-thiophen-2-ylmethyl-acrylamide
CID 778441
2-Cyano-3-(4-hydroxy-3-methoxy-phenyl)-N-thiophen-2-ylmethyl-acrylamide
CID 778443
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2105197

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 2397585) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NCc2cccs2)ccc1OCC#N.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is LLOGLJNRXXYCSY-FNORWQNLSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-24-17-11-14(4-6-16(17)25-9-8-20)5-7-19(23)26-13-18(22)21-12-15-3-2-10-27-15/h2-7,10-11H,9,12-13H2,1H3,(H,21,22)/b7-5+.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 386.43 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 2397585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).