11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one

C15H11N3O3S — CID 12692875

IUPAC11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one
SMILESCN1c2c(n3ccccc3nc2=O)-c2ccccc2S1(=O)=O
InChIInChI=1S/C15H11N3O3S/c1-17-14-13(10-6-2-3-7-11(10)22(17,20)21)18-9-5-4-8-12(18)16-15(14)19/h2-9H,1H3
InChIKeyNZQNEVJEQUMQJB-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.50
Rot. Bonds

About 11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one

11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one (PubChem CID 12692875) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one.

Molecular Properties

Compound Name11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one
PubChem CID12692875
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one
SMILESCN1c2c(n3ccccc3nc2=O)-c2ccccc2S1(=O)=O
InChIInChI=1S/C15H11N3O3S/c1-17-14-13(10-6-2-3-7-11(10)22(17,20)21)18-9-5-4-8-12(18)16-15(14)19/h2-9H,1H3
InChIKeyNZQNEVJEQUMQJB-UHFFFAOYSA-N
XLogP1.50
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one?
The IUPAC name of 11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one (CID 12692875) is 11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one.
What is the SMILES notation for 11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one?
The canonical SMILES for 11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one is CN1c2c(n3ccccc3nc2=O)-c2ccccc2S1(=O)=O.
What is the InChIKey of 11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one?
The InChIKey is NZQNEVJEQUMQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-17-14-13(10-6-2-3-7-11(10)22(17,20)21)18-9-5-4-8-12(18)16-15(14)19/h2-9H,1H3.
What are the key properties of 11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one?
11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one has a molecular weight of 313.34 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-12,12-dioxo-12lambda6-thia-2,8,11-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),3,5,7,13,15,17-heptaen-9-one is sourced from PubChem (CID 12692875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).