5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C27H23FN2O5S — CID 88903244

About 5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 88903244) has the molecular formula C27H23FN2O5S and a molecular weight of 506.56 g/mol. Its IUPAC name is 5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 88903244
• Molecular Formula: C27H23FN2O5S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.13
• IUPAC Name: 5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: C#Cc1cc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(C)S(C)(=O)=O)ccc1OC
• InChI: InChI=1S/C27H23FN2O5S/c1-6-16-13-18(9-12-23(16)34-4)20-14-21-24(15-22(20)30(3)36(5,32)33)35-26(25(21)27(31)29-2)17-7-10-19(28)11-8-17/h1,7-15H,2-5H3,(H,29,31)
• InChIKey: XTDUQJZDWPZDNE-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 88903244) is 5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is C#Cc1cc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(C)S(C)(=O)=O)ccc1OC.

What is the InChIKey of 5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is XTDUQJZDWPZDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O5S/c1-6-16-13-18(9-12-23(16)34-4)20-14-21-24(15-22(20)30(3)36(5,32)33)35-26(25(21)27(31)29-2)17-7-10-19(28)11-8-17/h1,7-15H,2-5H3,(H,29,31).

What are the key properties of 5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 88903244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).