dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate

C21H15N3O6S — CID 4167675

About dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate (PubChem CID 4167675) has the molecular formula C21H15N3O6S and a molecular weight of 437.43 g/mol. Its IUPAC name is dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate
• PubChem CID: 4167675
• Molecular Formula: C21H15N3O6S
• Molecular Weight: 437.43 g/mol
• Exact Mass: 437.07
• IUPAC Name: dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1
• InChI: InChI=1S/C21H15N3O6S/c1-29-20(27)11-6-7-12(21(28)30-2)14(9-11)22-17(25)15-10-13-18(31-15)23-16-5-3-4-8-24(16)19(13)26/h3-10H,1-2H3,(H,22,25)
• InChIKey: MXYHLBONNITPLJ-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 116.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.43
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate?

The IUPAC name of dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate (CID 4167675) is dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate.

What is the SMILES notation for dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1.

What is the InChIKey of dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate?

The InChIKey is MXYHLBONNITPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6S/c1-29-20(27)11-6-7-12(21(28)30-2)14(9-11)22-17(25)15-10-13-18(31-15)23-16-5-3-4-8-24(16)19(13)26/h3-10H,1-2H3,(H,22,25).

What are the key properties of dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate?

dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 437.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 4167675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).