1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile

C23H12Cl3FN2O3S — CID 19117772

IUPAC1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C23H12Cl3FN2O3S/c1-10-14(8-28)22(31)29(9-11-2-4-13(27)5-3-11)23(32)17(10)20(30)21-19(26)18-15(25)6-12(24)7-16(18)33-21/h2-7,32H,9H2,1H3
InChIKeyXEYKPHFLCUWXMI-UHFFFAOYSA-N
MW521.78 g/mol
LogP6.33
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile

1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile (PubChem CID 19117772) has the molecular formula C23H12Cl3FN2O3S and a molecular weight of 521.78 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
PubChem CID19117772
Molecular FormulaC23H12Cl3FN2O3S
Molecular Weight521.78 g/mol
Exact Mass519.96
IUPAC Name1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C23H12Cl3FN2O3S/c1-10-14(8-28)22(31)29(9-11-2-4-13(27)5-3-11)23(32)17(10)20(30)21-19(26)18-15(25)6-12(24)7-16(18)33-21/h2-7,32H,9H2,1H3
InChIKeyXEYKPHFLCUWXMI-UHFFFAOYSA-N
XLogP6.33
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.78
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile (CID 19117772) is 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile is Cc1c(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile?
The InChIKey is XEYKPHFLCUWXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl3FN2O3S/c1-10-14(8-28)22(31)29(9-11-2-4-13(27)5-3-11)23(32)17(10)20(30)21-19(26)18-15(25)6-12(24)7-16(18)33-21/h2-7,32H,9H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile?
1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile has a molecular weight of 521.78 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).