ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate

C14H18N2O5S — CID 3842192

IUPACethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate
SMILESCCOC(=O)NC(=O)C(=CNCc1cccs1)C(=O)OCC
InChIInChI=1S/C14H18N2O5S/c1-3-20-13(18)11(12(17)16-14(19)21-4-2)9-15-8-10-6-5-7-22-10/h5-7,9,15H,3-4,8H2,1-2H3,(H,16,17,19)
InChIKeyXAZGMMONDHDTKZ-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.56
Rot. Bonds7

About ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate

ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate (PubChem CID 3842192) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate
PubChem CID3842192
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Nameethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate
SMILESCCOC(=O)NC(=O)C(=CNCc1cccs1)C(=O)OCC
InChIInChI=1S/C14H18N2O5S/c1-3-20-13(18)11(12(17)16-14(19)21-4-2)9-15-8-10-6-5-7-22-10/h5-7,9,15H,3-4,8H2,1-2H3,(H,16,17,19)
InChIKeyXAZGMMONDHDTKZ-UHFFFAOYSA-N
XLogP1.56
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate
CID 2821959
ethyl (Z)-2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 2822009
ethyl (E)-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 2797847
ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate
CID 2821936
Ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 3299221
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 3974129
methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate
CID 10088738
3-ethoxypropyl 2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate
CID 71930750
Ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate
CID 103237406
Ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate
CID 103248328
Ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate
CID 103259364
Ethyl 2-[[(3-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate
CID 103259644

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate?
The IUPAC name of ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate (CID 3842192) is ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate.
What is the SMILES notation for ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate?
The canonical SMILES for ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate is CCOC(=O)NC(=O)C(=CNCc1cccs1)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate?
The InChIKey is XAZGMMONDHDTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-3-20-13(18)11(12(17)16-14(19)21-4-2)9-15-8-10-6-5-7-22-10/h5-7,9,15H,3-4,8H2,1-2H3,(H,16,17,19).
What are the key properties of ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate?
ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate has a molecular weight of 326.37 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate is sourced from PubChem (CID 3842192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).