5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide

C22H28N2O4S — CID 24583869

About 5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide

5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide (PubChem CID 24583869) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide
• PubChem CID: 24583869
• Molecular Formula: C22H28N2O4S
• Molecular Weight: 416.54 g/mol
• Exact Mass: 416.18
• IUPAC Name: 5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide
• SMILES: CCOc1cc2c(cc1NC(=O)c1sc(NC(=O)C(C)(C)C)cc1C)OC(C)C2
• InChI: InChI=1S/C22H28N2O4S/c1-7-27-17-10-14-9-13(3)28-16(14)11-15(17)23-20(25)19-12(2)8-18(29-19)24-21(26)22(4,5)6/h8,10-11,13H,7,9H2,1-6H3,(H,23,25)(H,24,26)
• InChIKey: PFITVUQNNVEKHC-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide?

The IUPAC name of 5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide (CID 24583869) is 5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide.

What is the SMILES notation for 5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide?

The canonical SMILES for 5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide is CCOc1cc2c(cc1NC(=O)c1sc(NC(=O)C(C)(C)C)cc1C)OC(C)C2.

What is the InChIKey of 5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide?

The InChIKey is PFITVUQNNVEKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-7-27-17-10-14-9-13(3)28-16(14)11-15(17)23-20(25)19-12(2)8-18(29-19)24-21(26)22(4,5)6/h8,10-11,13H,7,9H2,1-6H3,(H,23,25)(H,24,26).

What are the key properties of 5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide?

5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2-dimethylpropanoylamino)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 24583869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).