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

C17H19N5O4S — CID 29091468

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

methyl 7-(1-ethylpyrazol-3-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 29091468) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is methyl 7-(1-ethylpyrazol-3-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(1-ethylpyrazol-3-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 29091468
• Molecular Formula: C17H19N5O4S
• Molecular Weight: 389.44 g/mol
• Exact Mass: 389.12
• IUPAC Name: methyl 7-(1-ethylpyrazol-3-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
• SMILES: CCn1ccc(-c2cc(C(=O)OC)c3c(=O)[nH]c(=S)n(CCOC)c3n2)n1
• InChI: InChI=1S/C17H19N5O4S/c1-4-21-6-5-11(20-21)12-9-10(16(24)26-3)13-14(18-12)22(7-8-25-2)17(27)19-15(13)23/h5-6,9H,4,7-8H2,1-3H3,(H,19,23,27)
• InChIKey: PVDYZALURCKLER-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 104.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.44
LogP ≤ 5	1.77
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-ethylpyrazol-3-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of methyl 7-(1-ethylpyrazol-3-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (CID 29091468) is methyl 7-(1-ethylpyrazol-3-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 7-(1-ethylpyrazol-3-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is CCn1ccc(-c2cc(C(=O)OC)c3c(=O)[nH]c(=S)n(CCOC)c3n2)n1.

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

The InChIKey is PVDYZALURCKLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-4-21-6-5-11(20-21)12-9-10(16(24)26-3)13-14(18-12)22(7-8-25-2)17(27)19-15(13)23/h5-6,9H,4,7-8H2,1-3H3,(H,19,23,27).

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

methyl 7-(1-ethylpyrazol-3-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 389.44 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(1-ethylpyrazol-3-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 29091468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).