2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one

C28H27FN4O3S2 — CID 155571973

About 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one

2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one (PubChem CID 155571973) has the molecular formula C28H27FN4O3S2 and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one
• PubChem CID: 155571973
• Molecular Formula: C28H27FN4O3S2
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.15
• IUPAC Name: 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one
• SMILES: CCSNc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3sc(-c4nnc(CC)o4)cc23)c1
• InChI: InChI=1S/C28H27FN4O3S2/c1-6-24-30-31-27(36-24)23-13-20-21(14-33(5)28(34)26(20)38-23)19-12-18(32-37-7-2)8-9-22(19)35-25-15(3)10-17(29)11-16(25)4/h8-14,32H,6-7H2,1-5H3
• InChIKey: ICJDEXAYFNYLOD-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one?

The IUPAC name of 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one (CID 155571973) is 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one.

What is the SMILES notation for 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one?

The canonical SMILES for 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one is CCSNc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3sc(-c4nnc(CC)o4)cc23)c1.

What is the InChIKey of 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one?

The InChIKey is ICJDEXAYFNYLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3S2/c1-6-24-30-31-27(36-24)23-13-20-21(14-33(5)28(34)26(20)38-23)19-12-18(32-37-7-2)8-9-22(19)35-25-15(3)10-17(29)11-16(25)4/h8-14,32H,6-7H2,1-5H3.

What are the key properties of 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one?

2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one has a molecular weight of 550.68 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[5-(ethylsulfanylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methylthieno[2,3-c]pyridin-7-one is sourced from PubChem (CID 155571973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).