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

C20H16Cl2N2O3S — CID 19116031

IUPAC5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cccc(Cl)c3c2Cl)c(O)n(CC(C)C)c(=O)c1C#N
InChIInChI=1S/C20H16Cl2N2O3S/c1-9(2)8-24-19(26)11(7-23)10(3)14(20(24)27)17(25)18-16(22)15-12(21)5-4-6-13(15)28-18/h4-6,9,27H,8H2,1-3H3
InChIKeyGJOKTTUIDSVASV-UHFFFAOYSA-N
MW435.33 g/mol
LogP5.14
Rot. Bonds4

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

5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile (PubChem CID 19116031) has the molecular formula C20H16Cl2N2O3S and a molecular weight of 435.33 g/mol. Its IUPAC name is 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
PubChem CID19116031
Molecular FormulaC20H16Cl2N2O3S
Molecular Weight435.33 g/mol
Exact Mass434.03
IUPAC Name5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cccc(Cl)c3c2Cl)c(O)n(CC(C)C)c(=O)c1C#N
InChIInChI=1S/C20H16Cl2N2O3S/c1-9(2)8-24-19(26)11(7-23)10(3)14(20(24)27)17(25)18-16(22)15-12(21)5-4-6-13(15)28-18/h4-6,9,27H,8H2,1-3H3
InChIKeyGJOKTTUIDSVASV-UHFFFAOYSA-N
XLogP5.14
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile with MolForge

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Related Compounds

1-[(2-chlorophenyl)methyl]-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118440
5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117101
1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116165
6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
CID 19114966
6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
CID 19116434
5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116005
5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117769
6-hydroxy-4-methyl-5-(2-methylpropanoyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116072
6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-5-(2-phenoxyacetyl)pyridine-3-carbonitrile
CID 19116016
6-hydroxy-4-methyl-5-(3-methylbutanoyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116073
6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
CID 19116038
5-[(2,3-dichlorophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
CID 135835195

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile (CID 19116031) is 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)c2sc3cccc(Cl)c3c2Cl)c(O)n(CC(C)C)c(=O)c1C#N.
What is the InChIKey of 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is GJOKTTUIDSVASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S/c1-9(2)8-24-19(26)11(7-23)10(3)14(20(24)27)17(25)18-16(22)15-12(21)5-4-6-13(15)28-18/h4-6,9,27H,8H2,1-3H3.
What are the key properties of 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile?
5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 435.33 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19116031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).