methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate

C15H17N3O3S — CID 71971937

About methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate

methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate (PubChem CID 71971937) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate
• PubChem CID: 71971937
• Molecular Formula: C15H17N3O3S
• Molecular Weight: 319.39 g/mol
• Exact Mass: 319.10
• IUPAC Name: methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1CN1CCc2nn(C)c(=O)cc2C1
• InChI: InChI=1S/C15H17N3O3S/c1-17-13(19)7-11-9-18(5-3-12(11)16-17)8-10-4-6-22-14(10)15(20)21-2/h4,6-7H,3,5,8-9H2,1-2H3
• InChIKey: OSJLKTQSNLEBLN-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 64.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.39
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate (CID 71971937) is methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate is COC(=O)c1sccc1CN1CCc2nn(C)c(=O)cc2C1.

What is the InChIKey of methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate?

The InChIKey is OSJLKTQSNLEBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-17-13(19)7-11-9-18(5-3-12(11)16-17)8-10-4-6-22-14(10)15(20)21-2/h4,6-7H,3,5,8-9H2,1-2H3.

What are the key properties of methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate?

methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 71971937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).