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

C23H13Cl3N2O3S — CID 19118440

IUPAC1-[(2-chlorophenyl)methyl]-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(Cc2ccccc2Cl)c(=O)c1C#N
InChIInChI=1S/C23H13Cl3N2O3S/c1-11-13(9-27)22(30)28(10-12-5-2-3-6-14(12)24)23(31)17(11)20(29)21-19(26)18-15(25)7-4-8-16(18)32-21/h2-8,31H,10H2,1H3
InChIKeyWSMNBBOQHPTBIH-UHFFFAOYSA-N
MW503.79 g/mol
LogP6.19
Rot. Bonds4

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

1-[(2-chlorophenyl)methyl]-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118440) has the molecular formula C23H13Cl3N2O3S and a molecular weight of 503.79 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19118440
Molecular FormulaC23H13Cl3N2O3S
Molecular Weight503.79 g/mol
Exact Mass501.97
IUPAC Name1-[(2-chlorophenyl)methyl]-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(Cc2ccccc2Cl)c(=O)c1C#N
InChIInChI=1S/C23H13Cl3N2O3S/c1-11-13(9-27)22(30)28(10-12-5-2-3-6-14(12)24)23(31)17(11)20(29)21-19(26)18-15(25)7-4-8-16(18)32-21/h2-8,31H,10H2,1H3
InChIKeyWSMNBBOQHPTBIH-UHFFFAOYSA-N
XLogP6.19
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.79
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116031
5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117101
1-cyclopentyl-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116165
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118411
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile
CID 19118482
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
CID 19118446
1-[(2-chlorophenyl)methyl]-5-(2-ethoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118500
6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
CID 19114966
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile
CID 19118520
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[2-(4-methylphenoxy)acetyl]-2-oxopyridine-3-carbonitrile
CID 19118427
6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
CID 19116434
5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117769

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118440) is 1-[(2-chlorophenyl)methyl]-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-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(Cc2ccccc2Cl)c(=O)c1C#N.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is WSMNBBOQHPTBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl3N2O3S/c1-11-13(9-27)22(30)28(10-12-5-2-3-6-14(12)24)23(31)17(11)20(29)21-19(26)18-15(25)7-4-8-16(18)32-21/h2-8,31H,10H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
1-[(2-chlorophenyl)methyl]-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 503.79 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).