7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine

C15H12BrClS — CID 70370160

IUPAC7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC1c2ccccc2SCc2c1ccc(Cl)c2Br
InChIInChI=1S/C15H12BrClS/c1-9-10-6-7-13(17)15(16)12(10)8-18-14-5-3-2-4-11(9)14/h2-7,9H,8H2,1H3
InChIKeyCYPSUTISLYHQFK-UHFFFAOYSA-N
MW339.69 g/mol
LogP5.86
Rot. Bonds

About 7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine

7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 70370160) has the molecular formula C15H12BrClS and a molecular weight of 339.69 g/mol. Its IUPAC name is 7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID70370160
Molecular FormulaC15H12BrClS
Molecular Weight339.69 g/mol
Exact Mass337.95
IUPAC Name7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC1c2ccccc2SCc2c1ccc(Cl)c2Br
InChIInChI=1S/C15H12BrClS/c1-9-10-6-7-13(17)15(16)12(10)8-18-14-5-3-2-4-11(9)14/h2-7,9H,8H2,1H3
InChIKeyCYPSUTISLYHQFK-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.69
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine 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 7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of 7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine (CID 70370160) is 7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for 7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for 7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine is CC1c2ccccc2SCc2c1ccc(Cl)c2Br.
What is the InChIKey of 7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is CYPSUTISLYHQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClS/c1-9-10-6-7-13(17)15(16)12(10)8-18-14-5-3-2-4-11(9)14/h2-7,9H,8H2,1H3.
What are the key properties of 7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 339.69 g/mol, XLogP of 5.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 70370160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).