2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

C17H19BrOS — CID 63438030

IUPAC2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCOCCc1ccc(C(Br)c2cc3c(s2)CCC3)cc1
InChIInChI=1S/C17H19BrOS/c1-19-10-9-12-5-7-13(8-6-12)17(18)16-11-14-3-2-4-15(14)20-16/h5-8,11,17H,2-4,9-10H2,1H3
InChIKeyCLMSEKQRBKJGOS-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.91
Rot. Bonds5

About 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 63438030) has the molecular formula C17H19BrOS and a molecular weight of 351.31 g/mol. Its IUPAC name is 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID63438030
Molecular FormulaC17H19BrOS
Molecular Weight351.31 g/mol
Exact Mass350.03
IUPAC Name2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCOCCc1ccc(C(Br)c2cc3c(s2)CCC3)cc1
InChIInChI=1S/C17H19BrOS/c1-19-10-9-12-5-7-13(8-6-12)17(18)16-11-14-3-2-4-15(14)20-16/h5-8,11,17H,2-4,9-10H2,1H3
InChIKeyCLMSEKQRBKJGOS-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63436925
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 65296618
1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene
CID 61096683
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-methoxyphenyl)propan-1-ol
CID 115803165
2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260684
2-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 20542326
2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63441386
6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300212
2-(4-propan-2-ylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 115788325
2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63438098
1-methoxy-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-2-amine
CID 81301050
4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene
CID 81289235

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 63438030) is 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is COCCc1ccc(C(Br)c2cc3c(s2)CCC3)cc1.
What is the InChIKey of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is CLMSEKQRBKJGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrOS/c1-19-10-9-12-5-7-13(8-6-12)17(18)16-11-14-3-2-4-15(14)20-16/h5-8,11,17H,2-4,9-10H2,1H3.
What are the key properties of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 351.31 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 63438030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).