ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C26H18Cl2N4O5S — CID 16818992

About ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818992) has the molecular formula C26H18Cl2N4O5S and a molecular weight of 569.43 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• PubChem CID: 16818992
• Molecular Formula: C26H18Cl2N4O5S
• Molecular Weight: 569.43 g/mol
• Exact Mass: 568.04
• IUPAC Name: ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)c3c(-c4ccccc4Cl)noc3C)scc12
• InChI: InChI=1S/C26H18Cl2N4O5S/c1-3-36-26(35)22-17-12-38-24(20(17)25(34)32(30-22)15-8-6-7-14(27)11-15)29-23(33)19-13(2)37-31-21(19)16-9-4-5-10-18(16)28/h4-12H,3H2,1-2H3,(H,29,33)
• InChIKey: FNYGCNVTGKYSGK-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 116.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.43
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The IUPAC name of ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16818992) is ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

What is the SMILES notation for ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The canonical SMILES for ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)c3c(-c4ccccc4Cl)noc3C)scc12.

What is the InChIKey of ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

The InChIKey is FNYGCNVTGKYSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N4O5S/c1-3-36-26(35)22-17-12-38-24(20(17)25(34)32(30-22)15-8-6-7-14(27)11-15)29-23(33)19-13(2)37-31-21(19)16-9-4-5-10-18(16)28/h4-12H,3H2,1-2H3,(H,29,33).

What are the key properties of ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?

ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 569.43 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(3-chlorophenyl)-5-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).