8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one

C13H11N3O3S2 — CID 12826585

IUPAC8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one
SMILESCN1c2ccccc2C2=C(c3[nH][nH]c(=O)c3CS2)S1(=O)=O
InChIInChI=1S/C13H11N3O3S2/c1-16-9-5-3-2-4-7(9)11-12(21(16,18)19)10-8(6-20-11)13(17)15-14-10/h2-5H,6H2,1H3,(H2,14,15,17)
InChIKeyBMAKZGFGTJHSET-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.56
Rot. Bonds

About 8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one

8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one (PubChem CID 12826585) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one.

Molecular Properties

Compound Name8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one
PubChem CID12826585
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC Name8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one
SMILESCN1c2ccccc2C2=C(c3[nH][nH]c(=O)c3CS2)S1(=O)=O
InChIInChI=1S/C13H11N3O3S2/c1-16-9-5-3-2-4-7(9)11-12(21(16,18)19)10-8(6-20-11)13(17)15-14-10/h2-5H,6H2,1H3,(H2,14,15,17)
InChIKeyBMAKZGFGTJHSET-UHFFFAOYSA-N
XLogP1.56
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one?
The IUPAC name of 8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one (CID 12826585) is 8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one.
What is the SMILES notation for 8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one?
The canonical SMILES for 8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one is CN1c2ccccc2C2=C(c3[nH][nH]c(=O)c3CS2)S1(=O)=O.
What is the InChIKey of 8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one?
The InChIKey is BMAKZGFGTJHSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c1-16-9-5-3-2-4-7(9)11-12(21(16,18)19)10-8(6-20-11)13(17)15-14-10/h2-5H,6H2,1H3,(H2,14,15,17).
What are the key properties of 8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one?
8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one has a molecular weight of 321.38 g/mol, XLogP of 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-9,9-dioxo-9lambda6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11(15)-pentaen-14-one is sourced from PubChem (CID 12826585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).