[1]benzothiepino[3,2-b]pyridine

C13H9NS — CID 70422995

IUPAC[1]benzothiepino[3,2-b]pyridine
SMILESC1=Cc2ncccc2Sc2ccccc21
InChIInChI=1S/C13H9NS/c1-2-5-12-10(4-1)7-8-11-13(15-12)6-3-9-14-11/h1-9H
InChIKeyPQTLYAVLEYKQHW-UHFFFAOYSA-N
MW211.29 g/mol
LogP3.72
Rot. Bonds

About [1]benzothiepino[3,2-b]pyridine

[1]benzothiepino[3,2-b]pyridine (PubChem CID 70422995) has the molecular formula C13H9NS and a molecular weight of 211.29 g/mol. Its IUPAC name is [1]benzothiepino[3,2-b]pyridine.

Molecular Properties

Compound Name[1]benzothiepino[3,2-b]pyridine
PubChem CID70422995
Molecular FormulaC13H9NS
Molecular Weight211.29 g/mol
Exact Mass211.05
IUPAC Name[1]benzothiepino[3,2-b]pyridine
SMILESC1=Cc2ncccc2Sc2ccccc21
InChIInChI=1S/C13H9NS/c1-2-5-12-10(4-1)7-8-11-13(15-12)6-3-9-14-11/h1-9H
InChIKeyPQTLYAVLEYKQHW-UHFFFAOYSA-N
XLogP3.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1]benzothiepino[3,2-b]pyridine?
The IUPAC name of [1]benzothiepino[3,2-b]pyridine (CID 70422995) is [1]benzothiepino[3,2-b]pyridine.
What is the SMILES notation for [1]benzothiepino[3,2-b]pyridine?
The canonical SMILES for [1]benzothiepino[3,2-b]pyridine is C1=Cc2ncccc2Sc2ccccc21.
What is the InChIKey of [1]benzothiepino[3,2-b]pyridine?
The InChIKey is PQTLYAVLEYKQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS/c1-2-5-12-10(4-1)7-8-11-13(15-12)6-3-9-14-11/h1-9H.
What are the key properties of [1]benzothiepino[3,2-b]pyridine?
[1]benzothiepino[3,2-b]pyridine has a molecular weight of 211.29 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1]benzothiepino[3,2-b]pyridine is sourced from PubChem (CID 70422995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).