4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C12H14N2O3S — CID 1070370

IUPAC4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCn1c(=O)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C12H14N2O3S/c1-12(2)4-6-7(5-17-12)18-9-8(6)10(15)14(3)11(16)13-9/h4-5H2,1-3H3,(H,13,16)
InChIKeySTJIQIMUBRBSCN-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.14
Rot. Bonds

About 4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 1070370) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
PubChem CID1070370
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCn1c(=O)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C12H14N2O3S/c1-12(2)4-6-7(5-17-12)18-9-8(6)10(15)14(3)11(16)13-9/h4-5H2,1-3H3,(H,13,16)
InChIKeySTJIQIMUBRBSCN-UHFFFAOYSA-N
XLogP1.14
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 1070370) is 4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is Cn1c(=O)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3.
What is the InChIKey of 4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The InChIKey is STJIQIMUBRBSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-12(2)4-6-7(5-17-12)18-9-8(6)10(15)14(3)11(16)13-9/h4-5H2,1-3H3,(H,13,16).
What are the key properties of 4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 266.32 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 1070370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).