6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile

C21H15Cl3N2O4S — CID 19116434

IUPAC6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c(O)n(CC2CCCO2)c(=O)c1C#N
InChIInChI=1S/C21H15Cl3N2O4S/c1-9-12(7-25)20(28)26(8-11-3-2-4-30-11)21(29)15(9)18(27)19-17(24)16-13(23)5-10(22)6-14(16)31-19/h5-6,11,29H,2-4,8H2,1H3
InChIKeyWQWOOEHXNZEAET-UHFFFAOYSA-N
MW497.79 g/mol
LogP5.32
Rot. Bonds4

About 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile

6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile (PubChem CID 19116434) has the molecular formula C21H15Cl3N2O4S and a molecular weight of 497.79 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
PubChem CID19116434
Molecular FormulaC21H15Cl3N2O4S
Molecular Weight497.79 g/mol
Exact Mass495.98
IUPAC Name6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c(O)n(CC2CCCO2)c(=O)c1C#N
InChIInChI=1S/C21H15Cl3N2O4S/c1-9-12(7-25)20(28)26(8-11-3-2-4-30-11)21(29)15(9)18(27)19-17(24)16-13(23)5-10(22)6-14(16)31-19/h5-6,11,29H,2-4,8H2,1H3
InChIKeyWQWOOEHXNZEAET-UHFFFAOYSA-N
XLogP5.32
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.79
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile (CID 19116434) is 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile is Cc1c(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c(O)n(CC2CCCO2)c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile?
The InChIKey is WQWOOEHXNZEAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N2O4S/c1-9-12(7-25)20(28)26(8-11-3-2-4-30-11)21(29)15(9)18(27)19-17(24)16-13(23)5-10(22)6-14(16)31-19/h5-6,11,29H,2-4,8H2,1H3.
What are the key properties of 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile?
6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile has a molecular weight of 497.79 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19116434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).