2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine

C26H26BrNO2S — CID 59065578

IUPAC2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOC1=Cc2ccccc2Sc2ccc(OCc3cccc(CBr)c3)cc21
InChIInChI=1S/C26H26BrNO2S/c1-28(2)12-13-29-24-15-21-8-3-4-9-25(21)31-26-11-10-22(16-23(24)26)30-18-20-7-5-6-19(14-20)17-27/h3-11,14-16H,12-13,17-18H2,1-2H3
InChIKeyGMTXRCKREJRPRS-UHFFFAOYSA-N
MW496.47 g/mol
LogP6.70
Rot. Bonds8

About 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine

2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine (PubChem CID 59065578) has the molecular formula C26H26BrNO2S and a molecular weight of 496.47 g/mol. Its IUPAC name is 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine
PubChem CID59065578
Molecular FormulaC26H26BrNO2S
Molecular Weight496.47 g/mol
Exact Mass495.09
IUPAC Name2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOC1=Cc2ccccc2Sc2ccc(OCc3cccc(CBr)c3)cc21
InChIInChI=1S/C26H26BrNO2S/c1-28(2)12-13-29-24-15-21-8-3-4-9-25(21)31-26-11-10-22(16-23(24)26)30-18-20-7-5-6-19(14-20)17-27/h3-11,14-16H,12-13,17-18H2,1-2H3
InChIKeyGMTXRCKREJRPRS-UHFFFAOYSA-N
XLogP6.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine (CID 59065578) is 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine is CN(C)CCOC1=Cc2ccccc2Sc2ccc(OCc3cccc(CBr)c3)cc21.
What is the InChIKey of 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine?
The InChIKey is GMTXRCKREJRPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO2S/c1-28(2)12-13-29-24-15-21-8-3-4-9-25(21)31-26-11-10-22(16-23(24)26)30-18-20-7-5-6-19(14-20)17-27/h3-11,14-16H,12-13,17-18H2,1-2H3.
What are the key properties of 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine?
2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine has a molecular weight of 496.47 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 59065578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).