methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate

C17H18N4O7S2 — CID 2726827

About methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate

methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 2726827) has the molecular formula C17H18N4O7S2 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
• PubChem CID: 2726827
• Molecular Formula: C17H18N4O7S2
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.06
• IUPAC Name: methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
• SMILES: COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)c2c(n1)CCS(=O)(=O)C2
• InChI: InChI=1S/C17H18N4O7S2/c1-10-12-9-29(24,25)8-7-13(12)19-16(18-10)20-17(23)21-30(26,27)14-6-4-3-5-11(14)15(22)28-2/h3-6H,7-9H2,1-2H3,(H2,18,19,20,21,23)
• InChIKey: QYBOQQGQRZWXRW-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 161.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate?

The IUPAC name of methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 2726827) is methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

What is the SMILES notation for methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate?

The canonical SMILES for methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)c2c(n1)CCS(=O)(=O)C2.

What is the InChIKey of methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate?

The InChIKey is QYBOQQGQRZWXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7S2/c1-10-12-9-29(24,25)8-7-13(12)19-16(18-10)20-17(23)21-30(26,27)14-6-4-3-5-11(14)15(22)28-2/h3-6H,7-9H2,1-2H3,(H2,18,19,20,21,23).

What are the key properties of methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate?

methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 454.49 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 2726827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).