1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone

C19H26OS — CID 130240656

IUPAC1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
SMILESCCC1=C(c2sc3c(c2C(C)=O)CC(C)(C)CC3)CCC1
InChIInChI=1S/C19H26OS/c1-5-13-7-6-8-14(13)18-17(12(2)20)15-11-19(3,4)10-9-16(15)21-18/h5-11H2,1-4H3
InChIKeyXZAQTKFBJAFRJQ-UHFFFAOYSA-N
MW302.48 g/mol
LogP5.81
Rot. Bonds3

About 1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone

1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone (PubChem CID 130240656) has the molecular formula C19H26OS and a molecular weight of 302.48 g/mol. Its IUPAC name is 1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
PubChem CID130240656
Molecular FormulaC19H26OS
Molecular Weight302.48 g/mol
Exact Mass302.17
IUPAC Name1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
SMILESCCC1=C(c2sc3c(c2C(C)=O)CC(C)(C)CC3)CCC1
InChIInChI=1S/C19H26OS/c1-5-13-7-6-8-14(13)18-17(12(2)20)15-11-19(3,4)10-9-16(15)21-18/h5-11H2,1-4H3
InChIKeyXZAQTKFBJAFRJQ-UHFFFAOYSA-N
XLogP5.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.48
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone with MolForge

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Related Compounds

2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398929
2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403216
1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
CID 130240264
2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399314
tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130399439
2-(2,3-dihydro-1H-inden-4-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239706
2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239631
2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 146284583
1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
CID 130240049
2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031550
2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403699
2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239904

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?
The IUPAC name of 1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone (CID 130240656) is 1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone.
What is the SMILES notation for 1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?
The canonical SMILES for 1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone is CCC1=C(c2sc3c(c2C(C)=O)CC(C)(C)CC3)CCC1.
What is the InChIKey of 1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?
The InChIKey is XZAQTKFBJAFRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26OS/c1-5-13-7-6-8-14(13)18-17(12(2)20)15-11-19(3,4)10-9-16(15)21-18/h5-11H2,1-4H3.
What are the key properties of 1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?
1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone has a molecular weight of 302.48 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone is sourced from PubChem (CID 130240656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).