ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C24H17FN4O6S — CID 16818874

About ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818874) has the molecular formula C24H17FN4O6S and a molecular weight of 508.49 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 16818874
• Molecular Formula: C24H17FN4O6S
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.09
• IUPAC Name: ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)scc12
• InChI: InChI=1S/C24H17FN4O6S/c1-2-35-24(32)21-18-13-36-22(20(18)23(31)28(27-21)17-5-3-4-15(25)12-17)26-19(30)11-8-14-6-9-16(10-7-14)29(33)34/h3-13H,2H2,1H3,(H,26,30)/b11-8+
• InChIKey: YTHFTWKXLNUKPJ-DHZHZOJOSA-N
• XLogP: 4.32
• TPSA: 133.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The IUPAC name of ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16818874) is ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

What is the SMILES notation for ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The canonical SMILES for ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)scc12.

What is the InChIKey of ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The InChIKey is YTHFTWKXLNUKPJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H17FN4O6S/c1-2-35-24(32)21-18-13-36-22(20(18)23(31)28(27-21)17-5-3-4-15(25)12-17)26-19(30)11-8-14-6-9-16(10-7-14)29(33)34/h3-13H,2H2,1H3,(H,26,30)/b11-8+.

What are the key properties of ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 508.49 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).