methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate

C13H10N2O3S — CID 46741431

IUPACmethyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate
SMILESCOC(=O)c1cc2c(=O)n3cc(C)ccc3nc2s1
InChIInChI=1S/C13H10N2O3S/c1-7-3-4-10-14-11-8(12(16)15(10)6-7)5-9(19-11)13(17)18-2/h3-6H,1-2H3
InChIKeyJILYVPYOCRWJFR-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.00
Rot. Bonds1

About methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate

methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate (PubChem CID 46741431) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate
PubChem CID46741431
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Namemethyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate
SMILESCOC(=O)c1cc2c(=O)n3cc(C)ccc3nc2s1
InChIInChI=1S/C13H10N2O3S/c1-7-3-4-10-14-11-8(12(16)15(10)6-7)5-9(19-11)13(17)18-2/h3-6H,1-2H3
InChIKeyJILYVPYOCRWJFR-UHFFFAOYSA-N
XLogP2.00
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate?
The IUPAC name of methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate (CID 46741431) is methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate.
What is the SMILES notation for methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate?
The canonical SMILES for methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate is COC(=O)c1cc2c(=O)n3cc(C)ccc3nc2s1.
What is the InChIKey of methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate?
The InChIKey is JILYVPYOCRWJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c1-7-3-4-10-14-11-8(12(16)15(10)6-7)5-9(19-11)13(17)18-2/h3-6H,1-2H3.
What are the key properties of methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate?
methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate has a molecular weight of 274.30 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate is sourced from PubChem (CID 46741431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).