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

C21H16Cl2N2O3S — CID 19116165

IUPAC1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cccc(Cl)c3c2Cl)c(O)n(C2CCCC2)c(=O)c1C#N
InChIInChI=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
InChIKeyNIYTXUHDEBNARJ-UHFFFAOYSA-N
MW447.34 g/mol
LogP5.60
Rot. Bonds3

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 Name1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19116165
Molecular FormulaC21H16Cl2N2O3S
Molecular Weight447.34 g/mol
Exact Mass446.03
IUPAC Name1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cccc(Cl)c3c2Cl)c(O)n(C2CCCC2)c(=O)c1C#N
InChIInChI=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
InChIKeyNIYTXUHDEBNARJ-UHFFFAOYSA-N
XLogP5.60
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).