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

C13H10N2O3S — CID 12862360

IUPACmethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate
SMILESCOC(=O)c1ccc2nc3scc(C)c3c(=O)n2c1
InChIInChI=1S/C13H10N2O3S/c1-7-6-19-11-10(7)12(16)15-5-8(13(17)18-2)3-4-9(15)14-11/h3-6H,1-2H3
InChIKeyJKJMUHKJWBMNFN-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.00
Rot. Bonds1

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

methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate (PubChem CID 12862360) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate
PubChem CID12862360
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Namemethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate
SMILESCOC(=O)c1ccc2nc3scc(C)c3c(=O)n2c1
InChIInChI=1S/C13H10N2O3S/c1-7-6-19-11-10(7)12(16)15-5-8(13(17)18-2)3-4-9(15)14-11/h3-6H,1-2H3
InChIKeyJKJMUHKJWBMNFN-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 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate?
The IUPAC name of methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate (CID 12862360) is methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate?
The canonical SMILES for methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate is COC(=O)c1ccc2nc3scc(C)c3c(=O)n2c1.
What is the InChIKey of methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate?
The InChIKey is JKJMUHKJWBMNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c1-7-6-19-11-10(7)12(16)15-5-8(13(17)18-2)3-4-9(15)14-11/h3-6H,1-2H3.
What are the key properties of methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate?
methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-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 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate is sourced from PubChem (CID 12862360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).