2H-pyrido[1,2-d][1,4]thiazepine

C9H9NS — CID 150577681

IUPAC2H-pyrido[1,2-d][1,4]thiazepine
SMILESC1=CC2=CCSC=CN2C=C1
InChIInChI=1S/C9H9NS/c1-2-5-10-6-8-11-7-4-9(10)3-1/h1-6,8H,7H2
InChIKeyINDVGVZMSUJDCC-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.47
Rot. Bonds

About 2H-pyrido[1,2-d][1,4]thiazepine

2H-pyrido[1,2-d][1,4]thiazepine (PubChem CID 150577681) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 2H-pyrido[1,2-d][1,4]thiazepine.

Molecular Properties

Compound Name2H-pyrido[1,2-d][1,4]thiazepine
PubChem CID150577681
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name2H-pyrido[1,2-d][1,4]thiazepine
SMILESC1=CC2=CCSC=CN2C=C1
InChIInChI=1S/C9H9NS/c1-2-5-10-6-8-11-7-4-9(10)3-1/h1-6,8H,7H2
InChIKeyINDVGVZMSUJDCC-UHFFFAOYSA-N
XLogP2.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-pyrido[1,2-d][1,4]thiazepine?
The IUPAC name of 2H-pyrido[1,2-d][1,4]thiazepine (CID 150577681) is 2H-pyrido[1,2-d][1,4]thiazepine.
What is the SMILES notation for 2H-pyrido[1,2-d][1,4]thiazepine?
The canonical SMILES for 2H-pyrido[1,2-d][1,4]thiazepine is C1=CC2=CCSC=CN2C=C1.
What is the InChIKey of 2H-pyrido[1,2-d][1,4]thiazepine?
The InChIKey is INDVGVZMSUJDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-2-5-10-6-8-11-7-4-9(10)3-1/h1-6,8H,7H2.
What are the key properties of 2H-pyrido[1,2-d][1,4]thiazepine?
2H-pyrido[1,2-d][1,4]thiazepine has a molecular weight of 163.24 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrido[1,2-d][1,4]thiazepine is sourced from PubChem (CID 150577681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).