12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one

C12H14N2O3S — CID 75466345

IUPAC12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N2CCCCC12
InChIInChI=1S/C12H14N2O3S/c15-12-10-6-3-4-8-14(10)18(16,17)11-7-2-1-5-9(11)13-12/h1-2,5,7,10H,3-4,6,8H2,(H,13,15)
InChIKeyNQVHMYQAEVRKMO-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.18
Rot. Bonds

About 12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one

12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one (PubChem CID 75466345) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one.

Molecular Properties

Compound Name12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one
PubChem CID75466345
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N2CCCCC12
InChIInChI=1S/C12H14N2O3S/c15-12-10-6-3-4-8-14(10)18(16,17)11-7-2-1-5-9(11)13-12/h1-2,5,7,10H,3-4,6,8H2,(H,13,15)
InChIKeyNQVHMYQAEVRKMO-UHFFFAOYSA-N
XLogP1.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one?
The IUPAC name of 12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one (CID 75466345) is 12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one.
What is the SMILES notation for 12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one?
The canonical SMILES for 12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one is O=C1Nc2ccccc2S(=O)(=O)N2CCCCC12.
What is the InChIKey of 12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one?
The InChIKey is NQVHMYQAEVRKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-12-10-6-3-4-8-14(10)18(16,17)11-7-2-1-5-9(11)13-12/h1-2,5,7,10H,3-4,6,8H2,(H,13,15).
What are the key properties of 12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one?
12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one has a molecular weight of 266.32 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one is sourced from PubChem (CID 75466345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).