ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C26H21N3O7S — CID 4046592

About ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 4046592) has the molecular formula C26H21N3O7S and a molecular weight of 519.54 g/mol. Its IUPAC name is ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 4046592
• Molecular Formula: C26H21N3O7S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.11
• IUPAC Name: ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)C=Cc3ccc4c(c3)OCO4)scc12
• InChI: InChI=1S/C26H21N3O7S/c1-3-34-26(32)23-18-13-37-24(22(18)25(31)29(28-23)16-6-8-17(33-2)9-7-16)27-21(30)11-5-15-4-10-19-20(12-15)36-14-35-19/h4-13H,3,14H2,1-2H3,(H,27,30)
• InChIKey: OPDMXGCPSYVVRE-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The IUPAC name of ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 4046592) is ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

What is the SMILES notation for ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The canonical SMILES for ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)C=Cc3ccc4c(c3)OCO4)scc12.

What is the InChIKey of ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The InChIKey is OPDMXGCPSYVVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O7S/c1-3-34-26(32)23-18-13-37-24(22(18)25(31)29(28-23)16-6-8-17(33-2)9-7-16)27-21(30)11-5-15-4-10-19-20(12-15)36-14-35-19/h4-13H,3,14H2,1-2H3,(H,27,30).

What are the key properties of ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 519.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 4046592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).