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

C18H13ClN2O3S — CID 19115094

IUPAC5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCn1c(O)c(C(=O)c2sc3ccccc3c2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C18H13ClN2O3S/c1-3-21-17(23)11(8-20)9(2)13(18(21)24)15(22)16-14(19)10-6-4-5-7-12(10)25-16/h4-7,24H,3H2,1-2H3
InChIKeyUPIZIKRQCHWUDK-UHFFFAOYSA-N
MW372.83 g/mol
LogP3.85
Rot. Bonds3

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

5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19115094) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is 5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19115094
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Name5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCn1c(O)c(C(=O)c2sc3ccccc3c2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C18H13ClN2O3S/c1-3-21-17(23)11(8-20)9(2)13(18(21)24)15(22)16-14(19)10-6-4-5-7-12(10)25-16/h4-7,24H,3H2,1-2H3
InChIKeyUPIZIKRQCHWUDK-UHFFFAOYSA-N
XLogP3.85
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19115094) is 5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(O)c(C(=O)c2sc3ccccc3c2Cl)c(C)c(C#N)c1=O.
What is the InChIKey of 5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is UPIZIKRQCHWUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c1-3-21-17(23)11(8-20)9(2)13(18(21)24)15(22)16-14(19)10-6-4-5-7-12(10)25-16/h4-7,24H,3H2,1-2H3.
What are the key properties of 5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 372.83 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19115094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).