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

C18H17F2NO5S — CID 2361621

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCc2cccs2)ccc1OC(F)F
InChIInChI=1S/C18H17F2NO5S/c1-24-15-9-12(4-6-14(15)26-18(19)20)5-7-17(23)25-11-16(22)21-10-13-3-2-8-27-13/h2-9,18H,10-11H2,1H3,(H,21,22)/b7-5+
InChIKeyGBQXGTMNMQDPRD-FNORWQNLSA-N
MW397.40 g/mol
LogP3.23
Rot. Bonds9

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

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 2361621) has the molecular formula C18H17F2NO5S and a molecular weight of 397.40 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID2361621
Molecular FormulaC18H17F2NO5S
Molecular Weight397.40 g/mol
Exact Mass397.08
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCc2cccs2)ccc1OC(F)F
InChIInChI=1S/C18H17F2NO5S/c1-24-15-9-12(4-6-14(15)26-18(19)20)5-7-17(23)25-11-16(22)21-10-13-3-2-8-27-13/h2-9,18H,10-11H2,1H3,(H,21,22)/b7-5+
InChIKeyGBQXGTMNMQDPRD-FNORWQNLSA-N
XLogP3.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7199196
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27043966
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2601398
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 27278155
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2125651
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2477417
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3533442
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6224253
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 8946943
(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3343063
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55306530
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2546132

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 2361621) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NCc2cccs2)ccc1OC(F)F.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is GBQXGTMNMQDPRD-FNORWQNLSA-N. The full InChI is InChI=1S/C18H17F2NO5S/c1-24-15-9-12(4-6-14(15)26-18(19)20)5-7-17(23)25-11-16(22)21-10-13-3-2-8-27-13/h2-9,18H,10-11H2,1H3,(H,21,22)/b7-5+.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 397.40 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 2361621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).