6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine

C13H17N3O2S — CID 90319590

IUPAC6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine
SMILESNC1=CC2C(=CC=CC3C2NC(N)CS3(=O)=O)C=C1
InChIInChI=1S/C13H17N3O2S/c14-9-5-4-8-2-1-3-11-13(10(8)6-9)16-12(15)7-19(11,17)18/h1-6,10-13,16H,7,14-15H2
InChIKeyLWNACFYHZSSNHN-UHFFFAOYSA-N
MW279.37 g/mol
LogP-0.45
Rot. Bonds

About 6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine

6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine (PubChem CID 90319590) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine.

Molecular Properties

Compound Name6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine
PubChem CID90319590
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine
SMILESNC1=CC2C(=CC=CC3C2NC(N)CS3(=O)=O)C=C1
InChIInChI=1S/C13H17N3O2S/c14-9-5-4-8-2-1-3-11-13(10(8)6-9)16-12(15)7-19(11,17)18/h1-6,10-13,16H,7,14-15H2
InChIKeyLWNACFYHZSSNHN-UHFFFAOYSA-N
XLogP-0.45
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine?
The IUPAC name of 6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine (CID 90319590) is 6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine.
What is the SMILES notation for 6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine?
The canonical SMILES for 6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine is NC1=CC2C(=CC=CC3C2NC(N)CS3(=O)=O)C=C1.
What is the InChIKey of 6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine?
The InChIKey is LWNACFYHZSSNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-9-5-4-8-2-1-3-11-13(10(8)6-9)16-12(15)7-19(11,17)18/h1-6,10-13,16H,7,14-15H2.
What are the key properties of 6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine?
6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine has a molecular weight of 279.37 g/mol, XLogP of -0.45, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dioxo-6λ6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-8,10,12,14-tetraene-4,14-diamine is sourced from PubChem (CID 90319590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).