3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile

C21H20N2OS — CID 146981564

IUPAC3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile
SMILESCc1cc(C#N)cc(-c2ccnc3ccsc23)c1OCC1(C)CCC1
InChIInChI=1S/C21H20N2OS/c1-14-10-15(12-22)11-17(19(14)24-13-21(2)6-3-7-21)16-4-8-23-18-5-9-25-20(16)18/h4-5,8-11H,3,6-7,13H2,1-2H3
InChIKeyAOKFWCXGBYRGDJ-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.71
Rot. Bonds4

About 3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile

3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile (PubChem CID 146981564) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile
PubChem CID146981564
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile
SMILESCc1cc(C#N)cc(-c2ccnc3ccsc23)c1OCC1(C)CCC1
InChIInChI=1S/C21H20N2OS/c1-14-10-15(12-22)11-17(19(14)24-13-21(2)6-3-7-21)16-4-8-23-18-5-9-25-20(16)18/h4-5,8-11H,3,6-7,13H2,1-2H3
InChIKeyAOKFWCXGBYRGDJ-UHFFFAOYSA-N
XLogP5.71
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile?
The IUPAC name of 3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile (CID 146981564) is 3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile.
What is the SMILES notation for 3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile?
The canonical SMILES for 3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile is Cc1cc(C#N)cc(-c2ccnc3ccsc23)c1OCC1(C)CCC1.
What is the InChIKey of 3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile?
The InChIKey is AOKFWCXGBYRGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-14-10-15(12-22)11-17(19(14)24-13-21(2)6-3-7-21)16-4-8-23-18-5-9-25-20(16)18/h4-5,8-11H,3,6-7,13H2,1-2H3.
What are the key properties of 3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile?
3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile has a molecular weight of 348.47 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methylcyclobutyl)methoxy]-5-thieno[3,2-b]pyridin-7-ylbenzonitrile is sourced from PubChem (CID 146981564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).