[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate

C20H22N2O6S — CID 27043966

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCCc2cccs2)ccc1OCC(N)=O
InChIInChI=1S/C20H22N2O6S/c1-26-17-11-14(4-6-16(17)27-12-18(21)23)5-7-20(25)28-13-19(24)22-9-8-15-3-2-10-29-15/h2-7,10-11H,8-9,12-13H2,1H3,(H2,21,23)(H,22,24)/b7-5+
InChIKeyBGVSMWBXZAAKAO-FNORWQNLSA-N
MW418.47 g/mol
LogP1.54
Rot. Bonds11

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 27043966) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID27043966
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCCc2cccs2)ccc1OCC(N)=O
InChIInChI=1S/C20H22N2O6S/c1-26-17-11-14(4-6-16(17)27-12-18(21)23)5-7-20(25)28-13-19(24)22-9-8-15-3-2-10-29-15/h2-7,10-11H,8-9,12-13H2,1H3,(H2,21,23)(H,22,24)/b7-5+
InChIKeyBGVSMWBXZAAKAO-FNORWQNLSA-N
XLogP1.54
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.54
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-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 9061008
4-(2-amino-2-oxoethoxy)-3-methoxy-N-(2-thiophen-2-ylethyl)benzamide
CID 134012934
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2361621
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 43008208
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18289706
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766460
[4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 32981995
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253446
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7627760

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate (CID 27043966) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NCCc2cccs2)ccc1OCC(N)=O.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is BGVSMWBXZAAKAO-FNORWQNLSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-26-17-11-14(4-6-16(17)27-12-18(21)23)5-7-20(25)28-13-19(24)22-9-8-15-3-2-10-29-15/h2-7,10-11H,8-9,12-13H2,1H3,(H2,21,23)(H,22,24)/b7-5+.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 418.47 g/mol, XLogP of 1.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 27043966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).