3-amino-5H-benzo[b][1]benzothiepin-6-one

C14H11NOS — CID 827053

IUPAC3-amino-5H-benzo[b][1]benzothiepin-6-one
SMILESNc1ccc2c(c1)CC(=O)c1ccccc1S2
InChIInChI=1S/C14H11NOS/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7H,8,15H2
InChIKeyGHVJEAIVACAXIK-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.16
Rot. Bonds

About 3-amino-5H-benzo[b][1]benzothiepin-6-one

3-amino-5H-benzo[b][1]benzothiepin-6-one (PubChem CID 827053) has the molecular formula C14H11NOS and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-amino-5H-benzo[b][1]benzothiepin-6-one.

Molecular Properties

Compound Name3-amino-5H-benzo[b][1]benzothiepin-6-one
PubChem CID827053
Molecular FormulaC14H11NOS
Molecular Weight241.32 g/mol
Exact Mass241.06
IUPAC Name3-amino-5H-benzo[b][1]benzothiepin-6-one
SMILESNc1ccc2c(c1)CC(=O)c1ccccc1S2
InChIInChI=1S/C14H11NOS/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7H,8,15H2
InChIKeyGHVJEAIVACAXIK-UHFFFAOYSA-N
XLogP3.16
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5H-benzo[b][1]benzothiepin-6-one?
The IUPAC name of 3-amino-5H-benzo[b][1]benzothiepin-6-one (CID 827053) is 3-amino-5H-benzo[b][1]benzothiepin-6-one.
What is the SMILES notation for 3-amino-5H-benzo[b][1]benzothiepin-6-one?
The canonical SMILES for 3-amino-5H-benzo[b][1]benzothiepin-6-one is Nc1ccc2c(c1)CC(=O)c1ccccc1S2.
What is the InChIKey of 3-amino-5H-benzo[b][1]benzothiepin-6-one?
The InChIKey is GHVJEAIVACAXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7H,8,15H2.
What are the key properties of 3-amino-5H-benzo[b][1]benzothiepin-6-one?
3-amino-5H-benzo[b][1]benzothiepin-6-one has a molecular weight of 241.32 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5H-benzo[b][1]benzothiepin-6-one is sourced from PubChem (CID 827053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).