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

C18H21BrOS — CID 63436925

IUPAC2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
SMILESCCOc1ccc(C(Br)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C18H21BrOS/c1-2-20-15-10-8-13(9-11-15)18(19)17-12-14-6-4-3-5-7-16(14)21-17/h8-12,18H,2-7H2,1H3
InChIKeyCGTSFELFDUNTDY-UHFFFAOYSA-N
MW365.34 g/mol
LogP5.90
Rot. Bonds4

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

2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene (PubChem CID 63436925) has the molecular formula C18H21BrOS and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene.

Molecular Properties

Compound Name2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
PubChem CID63436925
Molecular FormulaC18H21BrOS
Molecular Weight365.34 g/mol
Exact Mass364.05
IUPAC Name2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
SMILESCCOc1ccc(C(Br)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C18H21BrOS/c1-2-20-15-10-8-13(9-11-15)18(19)17-12-14-6-4-3-5-7-16(14)21-17/h8-12,18H,2-7H2,1H3
InChIKeyCGTSFELFDUNTDY-UHFFFAOYSA-N
XLogP5.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[bromo-(4-ethoxyphenyl)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-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63428614
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63438030
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63443070
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 65296618
[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-propoxyphenyl)methyl]hydrazine
CID 105303655
2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63438098
(4-ethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 63426749
2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260684
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63016751
(4-propan-2-yloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 43464519
1-[bromo-(4-ethoxyphenyl)methyl]-3,5-dichlorobenzene
CID 55199898
2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene
CID 63442944

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The IUPAC name of 2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene (CID 63436925) is 2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene.
What is the SMILES notation for 2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The canonical SMILES for 2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene is CCOc1ccc(C(Br)c2cc3c(s2)CCCCC3)cc1.
What is the InChIKey of 2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The InChIKey is CGTSFELFDUNTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrOS/c1-2-20-15-10-8-13(9-11-15)18(19)17-12-14-6-4-3-5-7-16(14)21-17/h8-12,18H,2-7H2,1H3.
What are the key properties of 2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene has a molecular weight of 365.34 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene is sourced from PubChem (CID 63436925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).