1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile

C18H15N3O3S — CID 11559423

IUPAC1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCc1cc(=O)n(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(O)c1C#N
InChIInChI=1S/C18H15N3O3S/c1-9-4-14(23)21(16(24)11(9)7-19)17-12(8-20)10-5-18(2,3)6-13(22)15(10)25-17/h4,24H,5-6H2,1-3H3
InChIKeyVRIWGSULUMPHAT-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.81
Rot. Bonds1

About 1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile

1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 11559423) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID11559423
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCc1cc(=O)n(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(O)c1C#N
InChIInChI=1S/C18H15N3O3S/c1-9-4-14(23)21(16(24)11(9)7-19)17-12(8-20)10-5-18(2,3)6-13(22)15(10)25-17/h4,24H,5-6H2,1-3H3
InChIKeyVRIWGSULUMPHAT-UHFFFAOYSA-N
XLogP2.81
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile (CID 11559423) is 1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile is Cc1cc(=O)n(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(O)c1C#N.
What is the InChIKey of 1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is VRIWGSULUMPHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-9-4-14(23)21(16(24)11(9)7-19)17-12(8-20)10-5-18(2,3)6-13(22)15(10)25-17/h4,24H,5-6H2,1-3H3.
What are the key properties of 1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 353.40 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 11559423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).