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

C24H17ClFN3O4S — CID 121030994

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

ethyl 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030994) has the molecular formula C24H17ClFN3O4S and a molecular weight of 497.94 g/mol. Its IUPAC name is ethyl 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 121030994
• Molecular Formula: C24H17ClFN3O4S
• Molecular Weight: 497.94 g/mol
• Exact Mass: 497.06
• IUPAC Name: ethyl 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)/C=C/c3ccccc3Cl)scc12
• InChI: InChI=1S/C24H17ClFN3O4S/c1-2-33-24(32)21-17-13-34-22(27-19(30)11-10-14-6-3-4-9-18(14)25)20(17)23(31)29(28-21)16-8-5-7-15(26)12-16/h3-13H,2H2,1H3,(H,27,30)/b11-10+
• InChIKey: XVSDJYYJCVKSMN-ZHACJKMWSA-N
• XLogP: 5.07
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.94
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 121030994) is ethyl 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

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

The canonical SMILES for ethyl 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)/C=C/c3ccccc3Cl)scc12.

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

The InChIKey is XVSDJYYJCVKSMN-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H17ClFN3O4S/c1-2-33-24(32)21-17-13-34-22(27-19(30)11-10-14-6-3-4-9-18(14)25)20(17)23(31)29(28-21)16-8-5-7-15(26)12-16/h3-13H,2H2,1H3,(H,27,30)/b11-10+.

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

ethyl 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 497.94 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).