8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine

C19H17ClN2S — CID 19099358

IUPAC8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCC=C(C2=Nc3ccccc3Sc3ccc(Cl)cc32)C1
InChIInChI=1S/C19H17ClN2S/c1-22-10-4-5-13(12-22)19-15-11-14(20)8-9-17(15)23-18-7-3-2-6-16(18)21-19/h2-3,5-9,11H,4,10,12H2,1H3
InChIKeyLWLBDYOHWLJKOA-UHFFFAOYSA-N
MW340.88 g/mol
LogP5.19
Rot. Bonds1

About 8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine

8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine (PubChem CID 19099358) has the molecular formula C19H17ClN2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
PubChem CID19099358
Molecular FormulaC19H17ClN2S
Molecular Weight340.88 g/mol
Exact Mass340.08
IUPAC Name8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCC=C(C2=Nc3ccccc3Sc3ccc(Cl)cc32)C1
InChIInChI=1S/C19H17ClN2S/c1-22-10-4-5-13(12-22)19-15-11-14(20)8-9-17(15)23-18-7-3-2-6-16(18)21-19/h2-3,5-9,11H,4,10,12H2,1H3
InChIKeyLWLBDYOHWLJKOA-UHFFFAOYSA-N
XLogP5.19
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.88
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of 8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine (CID 19099358) is 8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for 8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine is CN1CCC=C(C2=Nc3ccccc3Sc3ccc(Cl)cc32)C1.
What is the InChIKey of 8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is LWLBDYOHWLJKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2S/c1-22-10-4-5-13(12-22)19-15-11-14(20)8-9-17(15)23-18-7-3-2-6-16(18)21-19/h2-3,5-9,11H,4,10,12H2,1H3.
What are the key properties of 8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 340.88 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 19099358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).