5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C24H16ClFN2O3S — CID 19117769

IUPAC5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1ccc2c(Cl)c(C(=O)c3c(C)c(C#N)c(=O)n(Cc4ccc(F)cc4)c3O)sc2c1
InChIInChI=1S/C24H16ClFN2O3S/c1-12-3-8-16-18(9-12)32-22(20(16)25)21(29)19-13(2)17(10-27)23(30)28(24(19)31)11-14-4-6-15(26)7-5-14/h3-9,31H,11H2,1-2H3
InChIKeyITTWYZOHDHUQLX-UHFFFAOYSA-N
MW466.92 g/mol
LogP5.33
Rot. Bonds4

About 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117769) has the molecular formula C24H16ClFN2O3S and a molecular weight of 466.92 g/mol. Its IUPAC name is 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117769
Molecular FormulaC24H16ClFN2O3S
Molecular Weight466.92 g/mol
Exact Mass466.06
IUPAC Name5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1ccc2c(Cl)c(C(=O)c3c(C)c(C#N)c(=O)n(Cc4ccc(F)cc4)c3O)sc2c1
InChIInChI=1S/C24H16ClFN2O3S/c1-12-3-8-16-18(9-12)32-22(20(16)25)21(29)19-13(2)17(10-27)23(30)28(24(19)31)11-14-4-6-15(26)7-5-14/h3-9,31H,11H2,1-2H3
InChIKeyITTWYZOHDHUQLX-UHFFFAOYSA-N
XLogP5.33
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117769) is 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1ccc2c(Cl)c(C(=O)c3c(C)c(C#N)c(=O)n(Cc4ccc(F)cc4)c3O)sc2c1.
What is the InChIKey of 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is ITTWYZOHDHUQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O3S/c1-12-3-8-16-18(9-12)32-22(20(16)25)21(29)19-13(2)17(10-27)23(30)28(24(19)31)11-14-4-6-15(26)7-5-14/h3-9,31H,11H2,1-2H3.
What are the key properties of 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 466.92 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).