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

C21H24O3S — CID 7351946

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cc3c(s2)CCCCC3)cc1C
InChIInChI=1S/C21H24O3S/c1-13-9-15(3)17(10-14(13)2)18(22)12-24-21(23)20-11-16-7-5-4-6-8-19(16)25-20/h9-11H,4-8,12H2,1-3H3
InChIKeyKIRYRBXUOOIEEO-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.98
Rot. Bonds4

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

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 7351946) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID7351946
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cc3c(s2)CCCCC3)cc1C
InChIInChI=1S/C21H24O3S/c1-13-9-15(3)17(10-14(13)2)18(22)12-24-21(23)20-11-16-7-5-4-6-8-19(16)25-20/h9-11H,4-8,12H2,1-3H3
InChIKeyKIRYRBXUOOIEEO-UHFFFAOYSA-N
XLogP4.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.98
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-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706658
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238638
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238776
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623562
[2-(3,4-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352086
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615786
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2552198
[2-(azocan-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55399485
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352124
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623451

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 7351946) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is Cc1cc(C)c(C(=O)COC(=O)c2cc3c(s2)CCCCC3)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is KIRYRBXUOOIEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S/c1-13-9-15(3)17(10-14(13)2)18(22)12-24-21(23)20-11-16-7-5-4-6-8-19(16)25-20/h9-11H,4-8,12H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 356.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7351946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).