[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate

C22H26N2O6S — CID 24523057

IUPAC[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCc2cccs2)cc1OCC
InChIInChI=1S/C22H26N2O6S/c1-3-11-29-18-9-7-16(13-19(18)28-4-2)8-10-21(26)30-15-20(25)24-22(27)23-14-17-6-5-12-31-17/h5-10,12-13H,3-4,11,14-15H2,1-2H3,(H2,23,24,25,27)/b10-8+
InChIKeyWINKABKSYFEYBT-CSKARUKUSA-N
MW446.53 g/mol
LogP3.52
Rot. Bonds11

About [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 24523057) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID24523057
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCc2cccs2)cc1OCC
InChIInChI=1S/C22H26N2O6S/c1-3-11-29-18-9-7-16(13-19(18)28-4-2)8-10-21(26)30-15-20(25)24-22(27)23-14-17-6-5-12-31-17/h5-10,12-13H,3-4,11,14-15H2,1-2H3,(H2,23,24,25,27)/b10-8+
InChIKeyWINKABKSYFEYBT-CSKARUKUSA-N
XLogP3.52
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753361
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 27278155
(E)-3-(3-methoxy-4-propoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 29437112
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318363
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 35963987
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904289
(2-benzamido-2-oxoethyl) (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753360
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790967
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2361621
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27043966
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2495798

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (CID 24523057) is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCc2cccs2)cc1OCC.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is WINKABKSYFEYBT-CSKARUKUSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-3-11-29-18-9-7-16(13-19(18)28-4-2)8-10-21(26)30-15-20(25)24-22(27)23-14-17-6-5-12-31-17/h5-10,12-13H,3-4,11,14-15H2,1-2H3,(H2,23,24,25,27)/b10-8+.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 446.53 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 24523057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).