3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine

C13H10ClNS — CID 54220110

IUPAC3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine
SMILESClc1ccc2c(c1)NCc1ccccc1S2
InChIInChI=1S/C13H10ClNS/c14-10-5-6-13-11(7-10)15-8-9-3-1-2-4-12(9)16-13/h1-7,15H,8H2
InChIKeyQBZDKLJHMHENBG-UHFFFAOYSA-N
MW247.75 g/mol
LogP4.42
Rot. Bonds

About 3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine

3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine (PubChem CID 54220110) has the molecular formula C13H10ClNS and a molecular weight of 247.75 g/mol. Its IUPAC name is 3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine
PubChem CID54220110
Molecular FormulaC13H10ClNS
Molecular Weight247.75 g/mol
Exact Mass247.02
IUPAC Name3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine
SMILESClc1ccc2c(c1)NCc1ccccc1S2
InChIInChI=1S/C13H10ClNS/c14-10-5-6-13-11(7-10)15-8-9-3-1-2-4-12(9)16-13/h1-7,15H,8H2
InChIKeyQBZDKLJHMHENBG-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine 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 3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine?
The IUPAC name of 3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine (CID 54220110) is 3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine?
The canonical SMILES for 3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine is Clc1ccc2c(c1)NCc1ccccc1S2.
What is the InChIKey of 3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine?
The InChIKey is QBZDKLJHMHENBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNS/c14-10-5-6-13-11(7-10)15-8-9-3-1-2-4-12(9)16-13/h1-7,15H,8H2.
What are the key properties of 3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine?
3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine has a molecular weight of 247.75 g/mol, XLogP of 4.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 54220110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).