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

C17H9Cl3N2O3S — CID 19114966

IUPAC6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C17H9Cl3N2O3S/c1-6-8(5-21)16(24)22(2)17(25)11(6)14(23)15-13(20)12-9(19)3-7(18)4-10(12)26-15/h3-4,25H,1-2H3
InChIKeyDVSMPPNZCXSKQG-UHFFFAOYSA-N
MW427.70 g/mol
LogP4.68
Rot. Bonds2

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

6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile (PubChem CID 19114966) has the molecular formula C17H9Cl3N2O3S and a molecular weight of 427.70 g/mol. Its IUPAC name is 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
PubChem CID19114966
Molecular FormulaC17H9Cl3N2O3S
Molecular Weight427.70 g/mol
Exact Mass425.94
IUPAC Name6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C17H9Cl3N2O3S/c1-6-8(5-21)16(24)22(2)17(25)11(6)14(23)15-13(20)12-9(19)3-7(18)4-10(12)26-15/h3-4,25H,1-2H3
InChIKeyDVSMPPNZCXSKQG-UHFFFAOYSA-N
XLogP4.68
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.70
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile (CID 19114966) is 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile is Cc1c(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c(O)n(C)c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile?
The InChIKey is DVSMPPNZCXSKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3N2O3S/c1-6-8(5-21)16(24)22(2)17(25)11(6)14(23)15-13(20)12-9(19)3-7(18)4-10(12)26-15/h3-4,25H,1-2H3.
What are the key properties of 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile?
6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile has a molecular weight of 427.70 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,4-dimethyl-2-oxo-5-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19114966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).