6-phenylbenzo[b][1,4]benzothiazepine

C19H13NS — CID 59817249

IUPAC6-phenylbenzo[b][1,4]benzothiazepine
SMILESc1ccc(C2=Nc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C19H13NS/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)20-19/h1-13H
InChIKeyHFJAEPBBOUBCGX-UHFFFAOYSA-N
MW287.39 g/mol
LogP5.32
Rot. Bonds1

About 6-phenylbenzo[b][1,4]benzothiazepine

6-phenylbenzo[b][1,4]benzothiazepine (PubChem CID 59817249) has the molecular formula C19H13NS and a molecular weight of 287.39 g/mol. Its IUPAC name is 6-phenylbenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-phenylbenzo[b][1,4]benzothiazepine
PubChem CID59817249
Molecular FormulaC19H13NS
Molecular Weight287.39 g/mol
Exact Mass287.08
IUPAC Name6-phenylbenzo[b][1,4]benzothiazepine
SMILESc1ccc(C2=Nc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C19H13NS/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)20-19/h1-13H
InChIKeyHFJAEPBBOUBCGX-UHFFFAOYSA-N
XLogP5.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.39
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-phenylbenzo[b][1,4]benzothiazepine?
The IUPAC name of 6-phenylbenzo[b][1,4]benzothiazepine (CID 59817249) is 6-phenylbenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-phenylbenzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-phenylbenzo[b][1,4]benzothiazepine is c1ccc(C2=Nc3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 6-phenylbenzo[b][1,4]benzothiazepine?
The InChIKey is HFJAEPBBOUBCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NS/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)20-19/h1-13H.
What are the key properties of 6-phenylbenzo[b][1,4]benzothiazepine?
6-phenylbenzo[b][1,4]benzothiazepine has a molecular weight of 287.39 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylbenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 59817249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).