methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate

C19H17N3O6S — CID 29096443

About methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate

methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 29096443) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 29096443
• Molecular Formula: C19H17N3O6S
• Molecular Weight: 415.43 g/mol
• Exact Mass: 415.08
• IUPAC Name: methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
• SMILES: COCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccc4c(c3)OCO4)nc21
• InChI: InChI=1S/C19H17N3O6S/c1-25-6-5-22-16-15(17(23)21-19(22)29)11(18(24)26-2)8-12(20-16)10-3-4-13-14(7-10)28-9-27-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,21,23,29)
• InChIKey: WTPGTINNDNGNAT-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 104.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.43
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (CID 29096443) is methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is COCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccc4c(c3)OCO4)nc21.

What is the InChIKey of methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is WTPGTINNDNGNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-25-6-5-22-16-15(17(23)21-19(22)29)11(18(24)26-2)8-12(20-16)10-3-4-13-14(7-10)28-9-27-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,21,23,29).

What are the key properties of methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?

methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 415.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 29096443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).