ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate

C20H18N4O4S — CID 16738367

About ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate

ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 16738367) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate
• PubChem CID: 16738367
• Molecular Formula: C20H18N4O4S
• Molecular Weight: 410.46 g/mol
• Exact Mass: 410.10
• IUPAC Name: ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(=O)c(C#N)c1C
• InChI: InChI=1S/C20H18N4O4S/c1-5-28-19(27)15-10(2)12(8-21)17(26)24(23-15)18-13(9-22)11-6-20(3,4)7-14(25)16(11)29-18/h5-7H2,1-4H3
• InChIKey: DOEZFIKZMYNHKN-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 125.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.46
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate?

The IUPAC name of ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate (CID 16738367) is ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate.

What is the SMILES notation for ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate?

The canonical SMILES for ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(=O)c(C#N)c1C.

What is the InChIKey of ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate?

The InChIKey is DOEZFIKZMYNHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-5-28-19(27)15-10(2)12(8-21)17(26)24(23-15)18-13(9-22)11-6-20(3,4)7-14(25)16(11)29-18/h5-7H2,1-4H3.

What are the key properties of ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate?

ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16738367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).