2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone

C18H20O2S — CID 63528902

IUPAC2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
SMILESCOc1ccc(CC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C18H20O2S/c1-20-15-9-7-13(8-10-15)11-16(19)18-12-14-5-3-2-4-6-17(14)21-18/h7-10,12H,2-6,11H2,1H3
InChIKeyZSOKGBATJHLYFY-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.45
Rot. Bonds4

About 2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone

2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone (PubChem CID 63528902) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
PubChem CID63528902
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
SMILESCOc1ccc(CC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C18H20O2S/c1-20-15-9-7-13(8-10-15)11-16(19)18-12-14-5-3-2-4-6-17(14)21-18/h7-10,12H,2-6,11H2,1H3
InChIKeyZSOKGBATJHLYFY-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-methoxyphenyl)ethanone
CID 61077516
2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 61079517
2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 114964713
N-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 24538278
2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 114963218
N'-[2-(4-methoxyphenoxy)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643149
2-ethoxy-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 115783007
N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 38805142
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352161
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9426402
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63016751

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone (CID 63528902) is 2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone is COc1ccc(CC(=O)c2cc3c(s2)CCCCC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone?
The InChIKey is ZSOKGBATJHLYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-20-15-9-7-13(8-10-15)11-16(19)18-12-14-5-3-2-4-6-17(14)21-18/h7-10,12H,2-6,11H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone?
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone has a molecular weight of 300.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone is sourced from PubChem (CID 63528902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).