5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one

C9H10N4OS — CID 613735

IUPAC5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one
SMILESCn1cc2c(=O)n3c(nc2n1)SCCC3
InChIInChI=1S/C9H10N4OS/c1-12-5-6-7(11-12)10-9-13(8(6)14)3-2-4-15-9/h5H,2-4H2,1H3
InChIKeyRNARUCKQMRQRMD-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.63
Rot. Bonds

About 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one

5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one (PubChem CID 613735) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one.

Molecular Properties

Compound Name5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one
PubChem CID613735
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one
SMILESCn1cc2c(=O)n3c(nc2n1)SCCC3
InChIInChI=1S/C9H10N4OS/c1-12-5-6-7(11-12)10-9-13(8(6)14)3-2-4-15-9/h5H,2-4H2,1H3
InChIKeyRNARUCKQMRQRMD-UHFFFAOYSA-N
XLogP0.63
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one with MolForge

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Related Compounds

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
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
6,7-Dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 10198195
2,5-Dihydro-2,5-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 10214412
2,5-Diethylpyrazolo[3,4-d]pyrimidin-4-one
CID 14188901
6-methylsulfanyl-2-propyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135503405
6-(2,2,2-Trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 15337427
5-(2,2,2-Trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
CID 15337428
1,6-Dimethyl-5-propyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 335484

Frequently Asked Questions

What is the IUPAC name of 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one?
The IUPAC name of 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one (CID 613735) is 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one.
What is the SMILES notation for 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one?
The canonical SMILES for 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one is Cn1cc2c(=O)n3c(nc2n1)SCCC3.
What is the InChIKey of 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one?
The InChIKey is RNARUCKQMRQRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-12-5-6-7(11-12)10-9-13(8(6)14)3-2-4-15-9/h5H,2-4H2,1H3.
What are the key properties of 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one?
5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one has a molecular weight of 222.27 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8-trien-2-one is sourced from PubChem (CID 613735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).