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

C19H17N5O4S — CID 16738173

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

ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3-carboxylate (PubChem CID 16738173) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3-carboxylate
• PubChem CID: 16738173
• Molecular Formula: C19H17N5O4S
• Molecular Weight: 411.44 g/mol
• Exact Mass: 411.10
• IUPAC Name: ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(=O)c(C#N)c1N
• InChI: InChI=1S/C19H17N5O4S/c1-4-28-18(27)14-13(22)11(8-21)16(26)24(23-14)17-10(7-20)9-5-19(2,3)6-12(25)15(9)29-17/h4-6,22H2,1-3H3
• InChIKey: YBFUOZCAOZBMCH-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 151.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.44
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3-carboxylate (CID 16738173) is ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3-carboxylate.

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

The canonical SMILES for ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(=O)c(C#N)c1N.

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

The InChIKey is YBFUOZCAOZBMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-4-28-18(27)14-13(22)11(8-21)16(26)24(23-14)17-10(7-20)9-5-19(2,3)6-12(25)15(9)29-17/h4-6,22H2,1-3H3.

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

ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16738173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).