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

C20H19ClN2S — CID 19099351

IUPAC8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESCCN1CCC=C(C2=Nc3ccccc3Sc3ccc(Cl)cc32)C1
InChIInChI=1S/C20H19ClN2S/c1-2-23-11-5-6-14(13-23)20-16-12-15(21)9-10-18(16)24-19-8-4-3-7-17(19)22-20/h3-4,6-10,12H,2,5,11,13H2,1H3
InChIKeyMOMHRRYBHBOAIR-UHFFFAOYSA-N
MW354.91 g/mol
LogP5.58
Rot. Bonds2

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

8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine (PubChem CID 19099351) has the molecular formula C20H19ClN2S and a molecular weight of 354.91 g/mol. Its IUPAC name is 8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
PubChem CID19099351
Molecular FormulaC20H19ClN2S
Molecular Weight354.91 g/mol
Exact Mass354.10
IUPAC Name8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESCCN1CCC=C(C2=Nc3ccccc3Sc3ccc(Cl)cc32)C1
InChIInChI=1S/C20H19ClN2S/c1-2-23-11-5-6-14(13-23)20-16-12-15(21)9-10-18(16)24-19-8-4-3-7-17(19)22-20/h3-4,6-10,12H,2,5,11,13H2,1H3
InChIKeyMOMHRRYBHBOAIR-UHFFFAOYSA-N
XLogP5.58
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.91
LogP ≤ 55.58
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-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of 8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine (CID 19099351) is 8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for 8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine is CCN1CCC=C(C2=Nc3ccccc3Sc3ccc(Cl)cc32)C1.
What is the InChIKey of 8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is MOMHRRYBHBOAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2S/c1-2-23-11-5-6-14(13-23)20-16-12-15(21)9-10-18(16)24-19-8-4-3-7-17(19)22-20/h3-4,6-10,12H,2,5,11,13H2,1H3.
What are the key properties of 8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 354.91 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 19099351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).