[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C20H20O3S — CID 7238776

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H20O3S/c21-17(15-9-8-13-4-1-2-5-14(13)10-15)12-23-20(22)19-11-16-6-3-7-18(16)24-19/h8-11H,1-7,12H2
InChIKeyLOAXTWRMZLQFPC-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.16
Rot. Bonds4

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 7238776) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID7238776
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H20O3S/c21-17(15-9-8-13-4-1-2-5-14(13)10-15)12-23-20(22)19-11-16-6-3-7-18(16)24-19/h8-11H,1-7,12H2
InChIKeyLOAXTWRMZLQFPC-UHFFFAOYSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351974
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146473
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291871
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351946
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017408
[2-(4-fluorophenyl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706150
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2552198
(4-methoxycarbonylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623818
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 7478089
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291972
[2-(carbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4011288

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 7238776) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCC2)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is LOAXTWRMZLQFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c21-17(15-9-8-13-4-1-2-5-14(13)10-15)12-23-20(22)19-11-16-6-3-7-18(16)24-19/h8-11H,1-7,12H2.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 340.44 g/mol, XLogP of 4.16, 4 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] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7238776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).