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

C16H22N2O2S2 — CID 916049

IUPAC12,12-dimethyl-4-(2-methylpropyl)-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCSc1nc2sc3c(c2c(=O)n1CC(C)C)CC(C)(C)OC3
InChIInChI=1S/C16H22N2O2S2/c1-9(2)7-18-14(19)12-10-6-16(3,4)20-8-11(10)22-13(12)17-15(18)21-5/h9H,6-8H2,1-5H3
InChIKeyNRFVBGFMWRIRKJ-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.69
Rot. Bonds3

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

12,12-dimethyl-4-(2-methylpropyl)-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 916049) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 12,12-dimethyl-4-(2-methylpropyl)-5-methylsulfanyl-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-4-(2-methylpropyl)-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID916049
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name12,12-dimethyl-4-(2-methylpropyl)-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCSc1nc2sc3c(c2c(=O)n1CC(C)C)CC(C)(C)OC3
InChIInChI=1S/C16H22N2O2S2/c1-9(2)7-18-14(19)12-10-6-16(3,4)20-8-11(10)22-13(12)17-15(18)21-5/h9H,6-8H2,1-5H3
InChIKeyNRFVBGFMWRIRKJ-UHFFFAOYSA-N
XLogP3.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12,12-dimethyl-4-(2-methylpropyl)-5-methylsulfanyl-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

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-ethyl-2-(ethylthio)-6-methyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 3814070
6,6-dimethyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 740872
[(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
2-Hydrazino-3,6,6-trimethyl-3,5,6,8-tetrahydro-7-oxa-9-thia-1,3-diaza-fluoren-4-one
CID 746517
methyl {[6,6-dimethyl-3-(2-methyl-2-propenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate
CID 1130139
8-ethyl-8-methyl-3,4,7,10-tetrahydro-2H,6H,8H-pyrano[4'',3'':4',5']thieno[2',3':4,5]pyrimido[2,1-b][1,3]thiazin-6-one
CID 2862968
3-benzyl-6-ethyl-6-methyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2876150

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-4-(2-methylpropyl)-5-methylsulfanyl-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-4-(2-methylpropyl)-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 916049) is 12,12-dimethyl-4-(2-methylpropyl)-5-methylsulfanyl-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-4-(2-methylpropyl)-5-methylsulfanyl-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-4-(2-methylpropyl)-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CSc1nc2sc3c(c2c(=O)n1CC(C)C)CC(C)(C)OC3.
What is the InChIKey of 12,12-dimethyl-4-(2-methylpropyl)-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is NRFVBGFMWRIRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-9(2)7-18-14(19)12-10-6-16(3,4)20-8-11(10)22-13(12)17-15(18)21-5/h9H,6-8H2,1-5H3.
What are the key properties of 12,12-dimethyl-4-(2-methylpropyl)-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12,12-dimethyl-4-(2-methylpropyl)-5-methylsulfanyl-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 338.50 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-4-(2-methylpropyl)-5-methylsulfanyl-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 916049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).