5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one

C10H10N2O2S — CID 14327981

IUPAC5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
SMILESCc1cc2nc3n(c(=O)c2s1)CC(C)O3
InChIInChI=1S/C10H10N2O2S/c1-5-4-12-9(13)8-7(3-6(2)15-8)11-10(12)14-5/h3,5H,4H2,1-2H3
InChIKeyFGXRZAFSTBZATE-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.55
Rot. Bonds

About 5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one

5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one (PubChem CID 14327981) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
PubChem CID14327981
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
SMILESCc1cc2nc3n(c(=O)c2s1)CC(C)O3
InChIInChI=1S/C10H10N2O2S/c1-5-4-12-9(13)8-7(3-6(2)15-8)11-10(12)14-5/h3,5H,4H2,1-2H3
InChIKeyFGXRZAFSTBZATE-UHFFFAOYSA-N
XLogP1.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The IUPAC name of 5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one (CID 14327981) is 5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The canonical SMILES for 5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one is Cc1cc2nc3n(c(=O)c2s1)CC(C)O3.
What is the InChIKey of 5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The InChIKey is FGXRZAFSTBZATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-5-4-12-9(13)8-7(3-6(2)15-8)11-10(12)14-5/h3,5H,4H2,1-2H3.
What are the key properties of 5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one has a molecular weight of 222.27 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 14327981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).