12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C11H12N2O2S — CID 740872

IUPAC12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC1(C)Cc2c(sc3nc[nH]c(=O)c23)CO1
InChIInChI=1S/C11H12N2O2S/c1-11(2)3-6-7(4-15-11)16-10-8(6)9(14)12-5-13-10/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyOQWYXTHPKNFSDE-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.84
Rot. Bonds

About 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 740872) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID740872
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC1(C)Cc2c(sc3nc[nH]c(=O)c23)CO1
InChIInChI=1S/C11H12N2O2S/c1-11(2)3-6-7(4-15-11)16-10-8(6)9(14)12-5-13-10/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyOQWYXTHPKNFSDE-UHFFFAOYSA-N
XLogP1.84
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-Isobutyl-6,6-dimethyl-2-methylsulfanyl-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 916049
Ethyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
6,6-dimethyl-2-(methylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 826345
3-ethyl-6,6-dimethyl-2-(propylthio)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 5210678
2-(dimethylamino)-3,6,6-trimethyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 657986
ethyl [(6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 658743
7-ethyl-7-methyl-2,3,6,7-tetrahydropyrano[4',3':4,5]thieno[2,3-d]thiazolo[3,2-a]pyrimidin-5(9H)-one
CID 659275
6,6-dimethyl-2-(2-(propan-2-ylidene)hydrazinyl)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 950202
6-ethyl-2-(ethylthio)-6-methyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 3814070
[(3-cyclohexyl-6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 658195
5-Methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid isopropyl ester
CID 733576
Cyclohexyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 735016

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 740872) is 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC1(C)Cc2c(sc3nc[nH]c(=O)c23)CO1.
What is the InChIKey of 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is OQWYXTHPKNFSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-11(2)3-6-7(4-15-11)16-10-8(6)9(14)12-5-13-10/h5H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 236.30 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 740872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).