6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C9H10N4OS — CID 22401687

IUPAC6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCCn1ncc2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C9H10N4OS/c1-2-13-7-6(5-10-13)8(14)12-3-4-15-9(12)11-7/h5H,2-4H2,1H3
InChIKeyPRKIMYVOHADLMG-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.72
Rot. Bonds1

About 6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 22401687) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID22401687
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCCn1ncc2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C9H10N4OS/c1-2-13-7-6(5-10-13)8(14)12-3-4-15-9(12)11-7/h5H,2-4H2,1H3
InChIKeyPRKIMYVOHADLMG-UHFFFAOYSA-N
XLogP0.72
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,5-Dimethyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 219764
Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1H)-one, 1-methyl-
CID 609734
Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1H)-one, 1,6-dimethyl-
CID 3073768
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 31849309
N,N-diethyl-2-((1-(2-hydroxyethyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135752807
1,1'-(1,3-propanediyl)bis(5-ethyl-6-methylthio-4,5-dihydro-1H-pyrazolo(3,4-d)pyrimidin-4-one)
CID 90696150
6,7-Dihydro-2-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(2H)-one
CID 610342
1,5,6-Trimethyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 335483
1-(1,1-dioxidotetrahydrothiophen-3-yl)-5-methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44058965
1-(1,1-dioxidotetrahydrothiophen-3-yl)-5-propyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44058994
6,7-Dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 10198195
2,5-Diethylpyrazolo[3,4-d]pyrimidin-4-one
CID 14188901

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 22401687) is 6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CCn1ncc2c(=O)n3c(nc21)SCC3.
What is the InChIKey of 6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is PRKIMYVOHADLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-2-13-7-6(5-10-13)8(14)12-3-4-15-9(12)11-7/h5H,2-4H2,1H3.
What are the key properties of 6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 222.27 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 22401687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).