5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

C20H16Cl2N2O4S — CID 19117101

About 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117101) has the molecular formula C20H16Cl2N2O4S and a molecular weight of 451.33 g/mol. Its IUPAC name is 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19117101
• Molecular Formula: C20H16Cl2N2O4S
• Molecular Weight: 451.33 g/mol
• Exact Mass: 450.02
• IUPAC Name: 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: COCCCn1c(O)c(C(=O)c2sc3cccc(Cl)c3c2Cl)c(C)c(C#N)c1=O
• InChI: InChI=1S/C20H16Cl2N2O4S/c1-10-11(9-23)19(26)24(7-4-8-28-2)20(27)14(10)17(25)18-16(22)15-12(21)5-3-6-13(15)29-18/h3,5-6,27H,4,7-8H2,1-2H3
• InChIKey: XMBGTOVIZJQLCG-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.33
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117101) is 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is COCCCn1c(O)c(C(=O)c2sc3cccc(Cl)c3c2Cl)c(C)c(C#N)c1=O.

What is the InChIKey of 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is XMBGTOVIZJQLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4S/c1-10-11(9-23)19(26)24(7-4-8-28-2)20(27)14(10)17(25)18-16(22)15-12(21)5-3-6-13(15)29-18/h3,5-6,27H,4,7-8H2,1-2H3.

What are the key properties of 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?

5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 451.33 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).