7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C10H9N3OS2 — CID 156656208

IUPAC7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCSc1cc2c(s1)c1cn[nH]c(=O)c1n2C
InChIInChI=1S/C10H9N3OS2/c1-13-6-3-7(15-2)16-9(6)5-4-11-12-10(14)8(5)13/h3-4H,1-2H3,(H,12,14)
InChIKeyIANUGLYUKNYYRV-UHFFFAOYSA-N
MW251.34 g/mol
LogP2.20
Rot. Bonds1

About 7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 156656208) has the molecular formula C10H9N3OS2 and a molecular weight of 251.34 g/mol. Its IUPAC name is 7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID156656208
Molecular FormulaC10H9N3OS2
Molecular Weight251.34 g/mol
Exact Mass251.02
IUPAC Name7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCSc1cc2c(s1)c1cn[nH]c(=O)c1n2C
InChIInChI=1S/C10H9N3OS2/c1-13-6-3-7(15-2)16-9(6)5-4-11-12-10(14)8(5)13/h3-4H,1-2H3,(H,12,14)
InChIKeyIANUGLYUKNYYRV-UHFFFAOYSA-N
XLogP2.20
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Related Compounds

ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 143974370
5-methyl-3H-pyridazino[4,5-b]indol-4-one
CID 3056946
5,7-dimethyl-3H-pyridazino[4,5-b]indol-4-one
CID 162683751
7-methyl-4-methylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 158693157
8-fluoro-7-methoxy-5-methyl-3H-pyridazino[4,5-b]indol-4-one
CID 168870381
4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 149329400
7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 147899088
4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one
CID 154681825
10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 46925963
10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243762
3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
CID 162683788
6-methylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135483440

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 156656208) is 7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is CSc1cc2c(s1)c1cn[nH]c(=O)c1n2C.
What is the InChIKey of 7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is IANUGLYUKNYYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS2/c1-13-6-3-7(15-2)16-9(6)5-4-11-12-10(14)8(5)13/h3-4H,1-2H3,(H,12,14).
What are the key properties of 7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 251.34 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 156656208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).