11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one

C15H10N4O3S — CID 70611147

IUPAC11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2S(=O)(=O)c2cc(-c3nn[nH]n3)ccc21
InChIInChI=1S/C15H10N4O3S/c20-12-7-9-3-1-2-4-13(9)23(21,22)14-8-10(5-6-11(12)14)15-16-18-19-17-15/h1-6,8H,7H2,(H,16,17,18,19)
InChIKeyXLGRTDXSHQEAOM-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.44
Rot. Bonds1

About 11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one

11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 70611147) has the molecular formula C15H10N4O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one
PubChem CID70611147
Molecular FormulaC15H10N4O3S
Molecular Weight326.34 g/mol
Exact Mass326.05
IUPAC Name11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2S(=O)(=O)c2cc(-c3nn[nH]n3)ccc21
InChIInChI=1S/C15H10N4O3S/c20-12-7-9-3-1-2-4-13(9)23(21,22)14-8-10(5-6-11(12)14)15-16-18-19-17-15/h1-6,8H,7H2,(H,16,17,18,19)
InChIKeyXLGRTDXSHQEAOM-UHFFFAOYSA-N
XLogP1.44
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one (CID 70611147) is 11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one is O=C1Cc2ccccc2S(=O)(=O)c2cc(-c3nn[nH]n3)ccc21.
What is the InChIKey of 11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is XLGRTDXSHQEAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3S/c20-12-7-9-3-1-2-4-13(9)23(21,22)14-8-10(5-6-11(12)14)15-16-18-19-17-15/h1-6,8H,7H2,(H,16,17,18,19).
What are the key properties of 11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one?
11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 326.34 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dioxo-2-(2H-tetrazol-5-yl)-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 70611147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).