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

C13H16N2O2S2 — CID 3749930

IUPAC12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC1(C)Cc2c(sc3nc(SC)[nH]c(=O)c23)CO1
InChIInChI=1S/C13H16N2O2S2/c1-4-13(2)5-7-8(6-17-13)19-11-9(7)10(16)14-12(15-11)18-3/h4-6H2,1-3H3,(H,14,15,16)
InChIKeyNXZBXBFDWACJGH-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.95
Rot. Bonds2

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

12-ethyl-12-methyl-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 3749930) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 12-ethyl-12-methyl-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-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID3749930
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC1(C)Cc2c(sc3nc(SC)[nH]c(=O)c23)CO1
InChIInChI=1S/C13H16N2O2S2/c1-4-13(2)5-7-8(6-17-13)19-11-9(7)10(16)14-12(15-11)18-3/h4-6H2,1-3H3,(H,14,15,16)
InChIKeyNXZBXBFDWACJGH-UHFFFAOYSA-N
XLogP2.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-ethyl-12-methyl-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

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CID 916049
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
6-ethyl-6-methyl-2-(methylthio)-5,8-dihydro-3H-pyrano[2,3]thieno[2,4-b]pyrimidine-4-thione
CID 3356561
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
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

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-12-methyl-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-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 3749930) is 12-ethyl-12-methyl-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-ethyl-12-methyl-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-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCC1(C)Cc2c(sc3nc(SC)[nH]c(=O)c23)CO1.
What is the InChIKey of 12-ethyl-12-methyl-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 NXZBXBFDWACJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-4-13(2)5-7-8(6-17-13)19-11-9(7)10(16)14-12(15-11)18-3/h4-6H2,1-3H3,(H,14,15,16).
What are the key properties of 12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12-ethyl-12-methyl-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 296.42 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-12-methyl-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 3749930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).