4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one

C26H21F2N3O4S — CID 155457407

About 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one

4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one (PubChem CID 155457407) has the molecular formula C26H21F2N3O4S and a molecular weight of 509.53 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one
• PubChem CID: 155457407
• Molecular Formula: C26H21F2N3O4S
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.12
• IUPAC Name: 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one
• SMILES: Cc1noc(-c2cc3c(-c4cc(C(C)(C)O)ccc4Oc4ccc(F)cc4F)cn(C)c(=O)c3s2)n1
• InChI: InChI=1S/C26H21F2N3O4S/c1-13-29-24(35-30-13)22-11-17-18(12-31(4)25(32)23(17)36-22)16-9-14(26(2,3)33)5-7-20(16)34-21-8-6-15(27)10-19(21)28/h5-12,33H,1-4H3
• InChIKey: ZBCGLWKWOIUYDO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one?

The IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one (CID 155457407) is 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one is Cc1noc(-c2cc3c(-c4cc(C(C)(C)O)ccc4Oc4ccc(F)cc4F)cn(C)c(=O)c3s2)n1.

What is the InChIKey of 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one?

The InChIKey is ZBCGLWKWOIUYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O4S/c1-13-29-24(35-30-13)22-11-17-18(12-31(4)25(32)23(17)36-22)16-9-14(26(2,3)33)5-7-20(16)34-21-8-6-15(27)10-19(21)28/h5-12,33H,1-4H3.

What are the key properties of 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one?

4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one has a molecular weight of 509.53 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-c]pyridin-7-one is sourced from PubChem (CID 155457407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).