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

C19H16N4O3S — CID 16738171

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

6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-methyl-3-oxopyridazine-4-carbonitrile (PubChem CID 16738171) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-methyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-methyl-3-oxopyridazine-4-carbonitrile
• PubChem CID: 16738171
• Molecular Formula: C19H16N4O3S
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.09
• IUPAC Name: 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-methyl-3-oxopyridazine-4-carbonitrile
• SMILES: CC(=O)c1nn(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(=O)c(C#N)c1C
• InChI: InChI=1S/C19H16N4O3S/c1-9-12(7-20)17(26)23(22-15(9)10(2)24)18-13(8-21)11-5-19(3,4)6-14(25)16(11)27-18/h5-6H2,1-4H3
• InChIKey: SEALATKYERIJKX-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 116.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-methyl-3-oxopyridazine-4-carbonitrile (CID 16738171) is 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-methyl-3-oxopyridazine-4-carbonitrile.

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

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

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

The InChIKey is SEALATKYERIJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-9-12(7-20)17(26)23(22-15(9)10(2)24)18-13(8-21)11-5-19(3,4)6-14(25)16(11)27-18/h5-6H2,1-4H3.

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

6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-methyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 380.43 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-methyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 16738171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).