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

C22H24O3S — CID 7351974

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCCC2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H24O3S/c23-19(17-11-10-15-6-4-5-7-16(15)12-17)14-25-22(24)21-13-18-8-2-1-3-9-20(18)26-21/h10-13H,1-9,14H2
InChIKeyRTAHRUCKYBQGRT-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.94
Rot. Bonds4

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

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 7351974) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID7351974
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCCC2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H24O3S/c23-19(17-11-10-15-6-4-5-7-16(15)12-17)14-25-22(24)21-13-18-8-2-1-3-9-20(18)26-21/h10-13H,1-9,14H2
InChIKeyRTAHRUCKYBQGRT-UHFFFAOYSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.94
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-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238776
[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-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146473
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2552198
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291871
[2-(4-fluorophenyl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706150
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352079
[2-(azocan-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55399485
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017408
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352109

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 7351974) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCCCC2)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is RTAHRUCKYBQGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3S/c23-19(17-11-10-15-6-4-5-7-16(15)12-17)14-25-22(24)21-13-18-8-2-1-3-9-20(18)26-21/h10-13H,1-9,14H2.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 4.94, 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] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7351974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).