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

C18H12Cl2N2O3S — CID 19115096

IUPAC5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCn1c(O)c(C(=O)c2sc3cc(Cl)ccc3c2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C18H12Cl2N2O3S/c1-3-22-17(24)11(7-21)8(2)13(18(22)25)15(23)16-14(20)10-5-4-9(19)6-12(10)26-16/h4-6,25H,3H2,1-2H3
InChIKeyBEYQTGPCMLDWHS-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.51
Rot. Bonds3

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

5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19115096) has the molecular formula C18H12Cl2N2O3S and a molecular weight of 407.28 g/mol. Its IUPAC name is 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19115096
Molecular FormulaC18H12Cl2N2O3S
Molecular Weight407.28 g/mol
Exact Mass405.99
IUPAC Name5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCn1c(O)c(C(=O)c2sc3cc(Cl)ccc3c2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C18H12Cl2N2O3S/c1-3-22-17(24)11(7-21)8(2)13(18(22)25)15(23)16-14(20)10-5-4-9(19)6-12(10)26-16/h4-6,25H,3H2,1-2H3
InChIKeyBEYQTGPCMLDWHS-UHFFFAOYSA-N
XLogP4.51
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19115096) is 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(O)c(C(=O)c2sc3cc(Cl)ccc3c2Cl)c(C)c(C#N)c1=O.
What is the InChIKey of 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is BEYQTGPCMLDWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3S/c1-3-22-17(24)11(7-21)8(2)13(18(22)25)15(23)16-14(20)10-5-4-9(19)6-12(10)26-16/h4-6,25H,3H2,1-2H3.
What are the key properties of 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 407.28 g/mol, XLogP of 4.51, 3 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-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19115096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).