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

C17H11ClN2O3S — CID 19114962

IUPAC5-(3-chloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3ccccc3c2Cl)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C17H11ClN2O3S/c1-8-10(7-19)16(22)20(2)17(23)12(8)14(21)15-13(18)9-5-3-4-6-11(9)24-15/h3-6,23H,1-2H3
InChIKeyCJPNXBJOACZIHC-UHFFFAOYSA-N
MW358.81 g/mol
LogP3.37
Rot. Bonds2

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

5-(3-chloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 19114962) has the molecular formula C17H11ClN2O3S and a molecular weight of 358.81 g/mol. Its IUPAC name is 5-(3-chloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-chloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID19114962
Molecular FormulaC17H11ClN2O3S
Molecular Weight358.81 g/mol
Exact Mass358.02
IUPAC Name5-(3-chloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3ccccc3c2Cl)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C17H11ClN2O3S/c1-8-10(7-19)16(22)20(2)17(23)12(8)14(21)15-13(18)9-5-3-4-6-11(9)24-15/h3-6,23H,1-2H3
InChIKeyCJPNXBJOACZIHC-UHFFFAOYSA-N
XLogP3.37
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 53.37
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)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(3-chloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 19114962) is 5-(3-chloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(3-chloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(3-chloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)c2sc3ccccc3c2Cl)c(O)n(C)c(=O)c1C#N.
What is the InChIKey of 5-(3-chloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is CJPNXBJOACZIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3S/c1-8-10(7-19)16(22)20(2)17(23)12(8)14(21)15-13(18)9-5-3-4-6-11(9)24-15/h3-6,23H,1-2H3.
What are the key properties of 5-(3-chloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
5-(3-chloro-1-benzothiophene-2-carbonyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 358.81 g/mol, XLogP of 3.37, 2 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)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19114962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).