2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone

C16H15BrO2S — CID 114964713

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
SMILESCOc1ccc(CC(=O)c2cc3c(s2)CCC3)cc1Br
InChIInChI=1S/C16H15BrO2S/c1-19-14-6-5-10(7-12(14)17)8-13(18)16-9-11-3-2-4-15(11)20-16/h5-7,9H,2-4,8H2,1H3
InChIKeyQYORFTDHTZBTOK-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.43
Rot. Bonds4

About 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone

2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone (PubChem CID 114964713) has the molecular formula C16H15BrO2S and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
PubChem CID114964713
Molecular FormulaC16H15BrO2S
Molecular Weight351.27 g/mol
Exact Mass350.00
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
SMILESCOc1ccc(CC(=O)c2cc3c(s2)CCC3)cc1Br
InChIInChI=1S/C16H15BrO2S/c1-19-14-6-5-10(7-12(14)17)8-13(18)16-9-11-3-2-4-15(11)20-16/h5-7,9H,2-4,8H2,1H3
InChIKeyQYORFTDHTZBTOK-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.43
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-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 63528902
(3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 43463349
2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 61079517
2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 103042747
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462691
2-ethoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115782877
1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 102826940
2-(2,3-dihydro-1H-inden-5-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone
CID 114974455
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376758
(5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 103394122
N-[(2,3,4-trimethoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 86926425

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone (CID 114964713) is 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone is COc1ccc(CC(=O)c2cc3c(s2)CCC3)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone?
The InChIKey is QYORFTDHTZBTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2S/c1-19-14-6-5-10(7-12(14)17)8-13(18)16-9-11-3-2-4-15(11)20-16/h5-7,9H,2-4,8H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone?
2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone has a molecular weight of 351.27 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone is sourced from PubChem (CID 114964713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).