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

C23H13Cl2FN2O3S — CID 19117771

IUPAC5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cccc(Cl)c3c2Cl)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C23H13Cl2FN2O3S/c1-11-14(9-27)22(30)28(10-12-5-7-13(26)8-6-12)23(31)17(11)20(29)21-19(25)18-15(24)3-2-4-16(18)32-21/h2-8,31H,10H2,1H3
InChIKeyZRGWRJXFSCJZOE-UHFFFAOYSA-N
MW487.34 g/mol
LogP5.67
Rot. Bonds4

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

5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117771) has the molecular formula C23H13Cl2FN2O3S and a molecular weight of 487.34 g/mol. Its IUPAC name is 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117771
Molecular FormulaC23H13Cl2FN2O3S
Molecular Weight487.34 g/mol
Exact Mass486.00
IUPAC Name5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cccc(Cl)c3c2Cl)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C23H13Cl2FN2O3S/c1-11-14(9-27)22(30)28(10-12-5-7-13(26)8-6-12)23(31)17(11)20(29)21-19(25)18-15(24)3-2-4-16(18)32-21/h2-8,31H,10H2,1H3
InChIKeyZRGWRJXFSCJZOE-UHFFFAOYSA-N
XLogP5.67
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.34
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117771) is 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)c2sc3cccc(Cl)c3c2Cl)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N.
What is the InChIKey of 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is ZRGWRJXFSCJZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2FN2O3S/c1-11-14(9-27)22(30)28(10-12-5-7-13(26)8-6-12)23(31)17(11)20(29)21-19(25)18-15(24)3-2-4-16(18)32-21/h2-8,31H,10H2,1H3.
What are the key properties of 5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 487.34 g/mol, XLogP of 5.67, 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)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).