ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

C19H19N3O5S — CID 23739987

About ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23739987) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 23739987
• Molecular Formula: C19H19N3O5S
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.10
• IUPAC Name: ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H19N3O5S/c1-3-25-18(24)13-9(2)20-16-15(17(23)22-19(28)21-16)14(13)10-4-5-11-12(8-10)27-7-6-26-11/h4-5,8,14H,3,6-7H2,1-2H3,(H3,20,21,22,23,28)
• InChIKey: KNBADMRMYVLMEA-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 105.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23739987) is ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccc2c(c1)OCCO2.

What is the InChIKey of ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is KNBADMRMYVLMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-3-25-18(24)13-9(2)20-16-15(17(23)22-19(28)21-16)14(13)10-4-5-11-12(8-10)27-7-6-26-11/h4-5,8,14H,3,6-7H2,1-2H3,(H3,20,21,22,23,28).

What are the key properties of ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23739987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).