methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate

C27H23N3O4S — CID 11605485

About methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate

methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 11605485) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 11605485
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
• SMILES: COC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(N/C=C\C(=O)/C=C/c3ccccc3)sc(C)c12
• InChI: InChI=1S/C27H23N3O4S/c1-17-9-12-20(13-10-17)30-26(32)23-22(24(29-30)27(33)34-3)18(2)35-25(23)28-16-15-21(31)14-11-19-7-5-4-6-8-19/h4-16,28H,1-3H3/b14-11+,16-15-
• InChIKey: YSFXDSLRRYYICH-ILGRFDKMSA-N
• XLogP: 5.06
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?

The IUPAC name of methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 11605485) is methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.

What is the SMILES notation for methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?

The canonical SMILES for methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is COC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(N/C=C\C(=O)/C=C/c3ccccc3)sc(C)c12.

What is the InChIKey of methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?

The InChIKey is YSFXDSLRRYYICH-ILGRFDKMSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-17-9-12-20(13-10-17)30-26(32)23-22(24(29-30)27(33)34-3)18(2)35-25(23)28-16-15-21(31)14-11-19-7-5-4-6-8-19/h4-16,28H,1-3H3/b14-11+,16-15-.

What are the key properties of methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?

methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 485.57 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-methyl-3-(4-methylphenyl)-4-oxo-5-[[(1Z,4E)-3-oxo-5-phenylpenta-1,4-dienyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 11605485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).