5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile

C18H13ClN2O3S — CID 19114963

IUPAC5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1ccc2c(Cl)c(C(=O)c3c(C)c(C#N)c(=O)n(C)c3O)sc2c1
InChIInChI=1S/C18H13ClN2O3S/c1-8-4-5-10-12(6-8)25-16(14(10)19)15(22)13-9(2)11(7-20)17(23)21(3)18(13)24/h4-6,24H,1-3H3
InChIKeyNXXVCGIREUKAKF-UHFFFAOYSA-N
MW372.83 g/mol
LogP3.68
Rot. Bonds2

About 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile

5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 19114963) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID19114963
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Name5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1ccc2c(Cl)c(C(=O)c3c(C)c(C#N)c(=O)n(C)c3O)sc2c1
InChIInChI=1S/C18H13ClN2O3S/c1-8-4-5-10-12(6-8)25-16(14(10)19)15(22)13-9(2)11(7-20)17(23)21(3)18(13)24/h4-6,24H,1-3H3
InChIKeyNXXVCGIREUKAKF-UHFFFAOYSA-N
XLogP3.68
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 53.68
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)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 19114963) is 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is Cc1ccc2c(Cl)c(C(=O)c3c(C)c(C#N)c(=O)n(C)c3O)sc2c1.
What is the InChIKey of 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is NXXVCGIREUKAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c1-8-4-5-10-12(6-8)25-16(14(10)19)15(22)13-9(2)11(7-20)17(23)21(3)18(13)24/h4-6,24H,1-3H3.
What are the key properties of 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 372.83 g/mol, XLogP of 3.68, 2 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)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19114963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).