2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene

C17H18BrClOS — CID 63443070

IUPAC2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
SMILESCOc1ccc(C(Br)c2cc3c(s2)CCCCC3)c(Cl)c1
InChIInChI=1S/C17H18BrClOS/c1-20-12-7-8-13(14(19)10-12)17(18)16-9-11-5-3-2-4-6-15(11)21-16/h7-10,17H,2-6H2,1H3
InChIKeyMGZUNLIGBSKZQA-UHFFFAOYSA-N
MW385.75 g/mol
LogP6.16
Rot. Bonds3

About 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene

2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene (PubChem CID 63443070) has the molecular formula C17H18BrClOS and a molecular weight of 385.75 g/mol. Its IUPAC name is 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene.

Molecular Properties

Compound Name2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
PubChem CID63443070
Molecular FormulaC17H18BrClOS
Molecular Weight385.75 g/mol
Exact Mass384.00
IUPAC Name2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
SMILESCOc1ccc(C(Br)c2cc3c(s2)CCCCC3)c(Cl)c1
InChIInChI=1S/C17H18BrClOS/c1-20-12-7-8-13(14(19)10-12)17(18)16-9-11-5-3-2-4-6-15(11)21-16/h7-10,17H,2-6H2,1H3
InChIKeyMGZUNLIGBSKZQA-UHFFFAOYSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.75
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63436925
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63434342
2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63438098
5-[bromo-(2-chloro-4-methoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80745326
2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63444856
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63016751
2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63441386
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63520431
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105658
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63432858
(2-chloro-4-methoxyphenyl)-(2,3-dihydro-1H-inden-5-yl)methanol
CID 61082278
1-(3-methoxyphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115785734

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The IUPAC name of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene (CID 63443070) is 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene.
What is the SMILES notation for 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The canonical SMILES for 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene is COc1ccc(C(Br)c2cc3c(s2)CCCCC3)c(Cl)c1.
What is the InChIKey of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The InChIKey is MGZUNLIGBSKZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClOS/c1-20-12-7-8-13(14(19)10-12)17(18)16-9-11-5-3-2-4-6-15(11)21-16/h7-10,17H,2-6H2,1H3.
What are the key properties of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene has a molecular weight of 385.75 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene is sourced from PubChem (CID 63443070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).