6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

C31H30FN3O6S — CID 141498476

About 6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 141498476) has the molecular formula C31H30FN3O6S and a molecular weight of 591.66 g/mol. Its IUPAC name is 6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 141498476
• Molecular Formula: C31H30FN3O6S
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.18
• IUPAC Name: 6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC(C)(C)C2N=COS2)c1
• InChI: InChI=1S/C31H30FN3O6S/c1-6-39-24-15-25-21(26(29(37)33-4)27(41-25)17-7-10-19(32)11-8-17)14-20(24)18-9-12-23(38-5)22(13-18)28(36)35-31(2,3)30-34-16-40-42-30/h7-16,30H,6H2,1-5H3,(H,33,37)(H,35,36)
• InChIKey: UHJOABKPRQRUEH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (CID 141498476) is 6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is CCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC(C)(C)C2N=COS2)c1.

What is the InChIKey of 6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is UHJOABKPRQRUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O6S/c1-6-39-24-15-25-21(26(29(37)33-4)27(41-25)17-7-10-19(32)11-8-17)14-20(24)18-9-12-23(38-5)22(13-18)28(36)35-31(2,3)30-34-16-40-42-30/h7-16,30H,6H2,1-5H3,(H,33,37)(H,35,36).

What are the key properties of 6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 141498476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).