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

C23H13Cl2FN2O3S — CID 19117770

IUPAC5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cc(Cl)ccc3c2Cl)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C23H13Cl2FN2O3S/c1-11-16(9-27)22(30)28(10-12-2-5-14(26)6-3-12)23(31)18(11)20(29)21-19(25)15-7-4-13(24)8-17(15)32-21/h2-8,31H,10H2,1H3
InChIKeyVUWLEAUOZSBDQR-UHFFFAOYSA-N
MW487.34 g/mol
LogP5.67
Rot. Bonds4

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

5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117770) has the molecular formula C23H13Cl2FN2O3S and a molecular weight of 487.34 g/mol. Its IUPAC name is 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117770
Molecular FormulaC23H13Cl2FN2O3S
Molecular Weight487.34 g/mol
Exact Mass486.00
IUPAC Name5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cc(Cl)ccc3c2Cl)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C23H13Cl2FN2O3S/c1-11-16(9-27)22(30)28(10-12-2-5-14(26)6-3-12)23(31)18(11)20(29)21-19(25)15-7-4-13(24)8-17(15)32-21/h2-8,31H,10H2,1H3
InChIKeyVUWLEAUOZSBDQR-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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Related Compounds

N-benzyl-3-chloro-N-ethyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 8098441
3,6-dichloro-N-(4-fluorobenzyl)-1-benzothiophene-2-carboxamide
CID 997868
(E)-1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 6309999
3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 71072200
3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
CID 143669702
3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
CID 143669718
1-[4-(3,6-Dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 1747174
3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 2402828
1-[4-(3,6-Dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 5237350
4-[[4-(3-Chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 8098789
3,6-dichloro-N-[(2-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9087837
N-[(4-chlorophenyl)methyl]-5-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 9323454

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117770) is 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)c2sc3cc(Cl)ccc3c2Cl)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N.
What is the InChIKey of 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is VUWLEAUOZSBDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2FN2O3S/c1-11-16(9-27)22(30)28(10-12-2-5-14(26)6-3-12)23(31)18(11)20(29)21-19(25)15-7-4-13(24)8-17(15)32-21/h2-8,31H,10H2,1H3.
What are the key properties of 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-(3,6-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-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).