2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine

C22H22N4O6S — CID 91972666

About 2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine

2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine (PubChem CID 91972666) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine
• PubChem CID: 91972666
• Molecular Formula: C22H22N4O6S
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.13
• IUPAC Name: 2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine
• SMILES: COCc1cc(C)nc2sc(-c3nc(Cc4cc(OC)c5c(c4OC)OCO5)no3)c(N)c12
• InChI: InChI=1S/C22H22N4O6S/c1-10-5-12(8-27-2)15-16(23)20(33-22(15)24-10)21-25-14(26-32-21)7-11-6-13(28-3)18-19(17(11)29-4)31-9-30-18/h5-6H,7-9,23H2,1-4H3
• InChIKey: XNPGOFCCFNUGMW-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 123.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine?

The IUPAC name of 2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine (CID 91972666) is 2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine.

What is the SMILES notation for 2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine?

The canonical SMILES for 2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine is COCc1cc(C)nc2sc(-c3nc(Cc4cc(OC)c5c(c4OC)OCO5)no3)c(N)c12.

What is the InChIKey of 2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine?

The InChIKey is XNPGOFCCFNUGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-10-5-12(8-27-2)15-16(23)20(33-22(15)24-10)21-25-14(26-32-21)7-11-6-13(28-3)18-19(17(11)29-4)31-9-30-18/h5-6H,7-9,23H2,1-4H3.

What are the key properties of 2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine?

2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine has a molecular weight of 470.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 91972666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).