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

C21H16Cl2N2O3S — CID 19116165

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

1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19116165) has the molecular formula C21H16Cl2N2O3S and a molecular weight of 447.34 g/mol. Its IUPAC name is 1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19116165
• Molecular Formula: C21H16Cl2N2O3S
• Molecular Weight: 447.34 g/mol
• Exact Mass: 446.03
• IUPAC Name: 1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(C(=O)c2sc3cccc(Cl)c3c2Cl)c(O)n(C2CCCC2)c(=O)c1C#N
• InChI: InChI=1S/C21H16Cl2N2O3S/c1-10-12(9-24)20(27)25(11-5-2-3-6-11)21(28)15(10)18(26)19-17(23)16-13(22)7-4-8-14(16)29-19/h4,7-8,11,28H,2-3,5-6H2,1H3
• InChIKey: NIYTXUHDEBNARJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.34
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19116165) is 1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)c2sc3cccc(Cl)c3c2Cl)c(O)n(C2CCCC2)c(=O)c1C#N.

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

The InChIKey is NIYTXUHDEBNARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3S/c1-10-12(9-24)20(27)25(11-5-2-3-6-11)21(28)15(10)18(26)19-17(23)16-13(22)7-4-8-14(16)29-19/h4,7-8,11,28H,2-3,5-6H2,1H3.

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

1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 447.34 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19116165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).