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

C17H10Cl2N2O3S — CID 19114964

IUPAC5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cc(Cl)ccc3c2Cl)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C17H10Cl2N2O3S/c1-7-10(6-20)16(23)21(2)17(24)12(7)14(22)15-13(19)9-4-3-8(18)5-11(9)25-15/h3-5,24H,1-2H3
InChIKeyAIWHMCCFTKATHX-UHFFFAOYSA-N
MW393.25 g/mol
LogP4.02
Rot. Bonds2

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

5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 19114964) has the molecular formula C17H10Cl2N2O3S and a molecular weight of 393.25 g/mol. Its IUPAC name is 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID19114964
Molecular FormulaC17H10Cl2N2O3S
Molecular Weight393.25 g/mol
Exact Mass391.98
IUPAC Name5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cc(Cl)ccc3c2Cl)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C17H10Cl2N2O3S/c1-7-10(6-20)16(23)21(2)17(24)12(7)14(22)15-13(19)9-4-3-8(18)5-11(9)25-15/h3-5,24H,1-2H3
InChIKeyAIWHMCCFTKATHX-UHFFFAOYSA-N
XLogP4.02
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 54.02
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)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 19114964) is 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)c2sc3cc(Cl)ccc3c2Cl)c(O)n(C)c(=O)c1C#N.
What is the InChIKey of 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is AIWHMCCFTKATHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2O3S/c1-7-10(6-20)16(23)21(2)17(24)12(7)14(22)15-13(19)9-4-3-8(18)5-11(9)25-15/h3-5,24H,1-2H3.
What are the key properties of 5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
5-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 393.25 g/mol, XLogP of 4.02, 2 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)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19114964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).