3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane

C10H16N4O3S — CID 69378913

IUPAC3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane
SMILESC.O=C1NC2CCC(C2)S(=O)(=O)Nn2ccc1n2
InChIInChI=1S/C9H12N4O3S.CH4/c14-9-8-3-4-13(11-8)12-17(15,16)7-2-1-6(5-7)10-9;/h3-4,6-7,12H,1-2,5H2,(H,10,14);1H4
InChIKeyAAUIEWRJMVGNSV-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.06
Rot. Bonds

About 3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane

3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane (PubChem CID 69378913) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane.

Molecular Properties

Compound Name3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane
PubChem CID69378913
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane
SMILESC.O=C1NC2CCC(C2)S(=O)(=O)Nn2ccc1n2
InChIInChI=1S/C9H12N4O3S.CH4/c14-9-8-3-4-13(11-8)12-17(15,16)7-2-1-6(5-7)10-9;/h3-4,6-7,12H,1-2,5H2,(H,10,14);1H4
InChIKeyAAUIEWRJMVGNSV-UHFFFAOYSA-N
XLogP0.06
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane?
The IUPAC name of 3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane (CID 69378913) is 3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane.
What is the SMILES notation for 3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane?
The canonical SMILES for 3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane is C.O=C1NC2CCC(C2)S(=O)(=O)Nn2ccc1n2.
What is the InChIKey of 3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane?
The InChIKey is AAUIEWRJMVGNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S.CH4/c14-9-8-3-4-13(11-8)12-17(15,16)7-2-1-6(5-7)10-9;/h3-4,6-7,12H,1-2,5H2,(H,10,14);1H4.
What are the key properties of 3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane?
3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane has a molecular weight of 272.33 g/mol, XLogP of 0.06, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioxo-3λ6-thia-1,2,8,13-tetrazatricyclo[8.2.1.14,7]tetradeca-10(13),11-dien-9-one;methane is sourced from PubChem (CID 69378913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).