[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

C21H17NO5S — CID 8516451

IUPAC[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCC(=O)NC(=O)c3cccs3)ccc2c1
InChIInChI=1S/C21H17NO5S/c1-26-17-8-7-15-11-14(4-6-16(15)12-17)5-9-20(24)27-13-19(23)22-21(25)18-3-2-10-28-18/h2-12H,13H2,1H3,(H,22,23,25)/b9-5+
InChIKeyHPGOZNNGBMZDPM-WEVVVXLNSA-N
MW395.44 g/mol
LogP3.42
Rot. Bonds6

About [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (PubChem CID 8516451) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
PubChem CID8516451
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCC(=O)NC(=O)c3cccs3)ccc2c1
InChIInChI=1S/C21H17NO5S/c1-26-17-8-7-15-11-14(4-6-16(15)12-17)5-9-20(24)27-13-19(23)22-21(25)18-3-2-10-28-18/h2-12H,13H2,1H3,(H,22,23,25)/b9-5+
InChIKeyHPGOZNNGBMZDPM-WEVVVXLNSA-N
XLogP3.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.42
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-oxo-2-(thiophene-2-carbonylamino)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951801
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517542
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740438
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740335
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55562408
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 46806072
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660845
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740298
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509557
(2-benzamido-2-oxoethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653761

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (CID 8516451) is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is COc1ccc2cc(/C=C/C(=O)OCC(=O)NC(=O)c3cccs3)ccc2c1.
What is the InChIKey of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The InChIKey is HPGOZNNGBMZDPM-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-26-17-8-7-15-11-14(4-6-16(15)12-17)5-9-20(24)27-13-19(23)22-21(25)18-3-2-10-28-18/h2-12H,13H2,1H3,(H,22,23,25)/b9-5+.
What are the key properties of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate has a molecular weight of 395.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 8516451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).