[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate

C19H18O3S — CID 8568683

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESO=C(/C=C/c1ccsc1)OCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C19H18O3S/c20-18(12-22-19(21)8-5-14-9-10-23-13-14)17-7-6-15-3-1-2-4-16(15)11-17/h5-11,13H,1-4,12H2/b8-5+
InChIKeyCPORAVAISZCTIG-VMPITWQZSA-N
MW326.42 g/mol
LogP4.07
Rot. Bonds5

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 8568683) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID8568683
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESO=C(/C=C/c1ccsc1)OCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C19H18O3S/c20-18(12-22-19(21)8-5-14-9-10-23-13-14)17-7-6-15-3-1-2-4-16(15)11-17/h5-11,13H,1-4,12H2/b8-5+
InChIKeyCPORAVAISZCTIG-VMPITWQZSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549928
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7965941
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861093
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate
CID 29489646
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198925
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605089
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850497
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787877
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716648
(dimethylamino)methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 122223999
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608133
methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate
CID 7549752

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 8568683) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate is O=C(/C=C/c1ccsc1)OCC(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is CPORAVAISZCTIG-VMPITWQZSA-N. The full InChI is InChI=1S/C19H18O3S/c20-18(12-22-19(21)8-5-14-9-10-23-13-14)17-7-6-15-3-1-2-4-16(15)11-17/h5-11,13H,1-4,12H2/b8-5+.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 326.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 8568683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).