5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one

C11H8N2O2S — CID 23856351

IUPAC5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one
SMILESCc1ccc2c(=O)c3nc(C)oc3sc2n1
InChIInChI=1S/C11H8N2O2S/c1-5-3-4-7-9(14)8-11(15-6(2)13-8)16-10(7)12-5/h3-4H,1-2H3
InChIKeyIXYVXEKESZGBQC-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.41
Rot. Bonds

About 5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one

5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one (PubChem CID 23856351) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one.

Molecular Properties

Compound Name5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one
PubChem CID23856351
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one
SMILESCc1ccc2c(=O)c3nc(C)oc3sc2n1
InChIInChI=1S/C11H8N2O2S/c1-5-3-4-7-9(14)8-11(15-6(2)13-8)16-10(7)12-5/h3-4H,1-2H3
InChIKeyIXYVXEKESZGBQC-UHFFFAOYSA-N
XLogP2.41
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one?
The IUPAC name of 5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one (CID 23856351) is 5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one.
What is the SMILES notation for 5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one?
The canonical SMILES for 5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one is Cc1ccc2c(=O)c3nc(C)oc3sc2n1.
What is the InChIKey of 5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one?
The InChIKey is IXYVXEKESZGBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c1-5-3-4-7-9(14)8-11(15-6(2)13-8)16-10(7)12-5/h3-4H,1-2H3.
What are the key properties of 5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one?
5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one has a molecular weight of 232.26 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dimethyl-4-oxa-2-thia-6,13-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 23856351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).