3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile

C20H14N4O2S2 — CID 158301842

IUPAC3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1nccc2cc(S(=O)(=O)Cc3ncns3)ccc12
InChIInChI=1S/C20H14N4O2S2/c1-13-8-14(10-21)2-4-17(13)20-18-5-3-16(9-15(18)6-7-22-20)28(25,26)11-19-23-12-24-27-19/h2-9,12H,11H2,1H3
InChIKeyGMOYKPHFVFHKQP-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.91
Rot. Bonds4

About 3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile

3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile (PubChem CID 158301842) has the molecular formula C20H14N4O2S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile
PubChem CID158301842
Molecular FormulaC20H14N4O2S2
Molecular Weight406.49 g/mol
Exact Mass406.06
IUPAC Name3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1nccc2cc(S(=O)(=O)Cc3ncns3)ccc12
InChIInChI=1S/C20H14N4O2S2/c1-13-8-14(10-21)2-4-17(13)20-18-5-3-16(9-15(18)6-7-22-20)28(25,26)11-19-23-12-24-27-19/h2-9,12H,11H2,1H3
InChIKeyGMOYKPHFVFHKQP-UHFFFAOYSA-N
XLogP3.91
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile (CID 158301842) is 3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile is Cc1cc(C#N)ccc1-c1nccc2cc(S(=O)(=O)Cc3ncns3)ccc12.
What is the InChIKey of 3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile?
The InChIKey is GMOYKPHFVFHKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S2/c1-13-8-14(10-21)2-4-17(13)20-18-5-3-16(9-15(18)6-7-22-20)28(25,26)11-19-23-12-24-27-19/h2-9,12H,11H2,1H3.
What are the key properties of 3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile?
3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile has a molecular weight of 406.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[6-(1,2,4-thiadiazol-5-ylmethylsulfonyl)isoquinolin-1-yl]benzonitrile is sourced from PubChem (CID 158301842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).