5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C33H26F3N3O4S2 — CID 126486404

About 5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 126486404) has the molecular formula C33H26F3N3O4S2 and a molecular weight of 649.72 g/mol. Its IUPAC name is 5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 126486404
• Molecular Formula: C33H26F3N3O4S2
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.13
• IUPAC Name: 5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(-c4cc5ccccc5s4)cc(C(F)(F)F)n3)cc12
• InChI: InChI=1S/C33H26F3N3O4S2/c1-18-9-11-19(12-10-18)31-30(32(40)37-2)23-16-22(25(17-26(23)43-31)39(3)45(4,41)42)24-13-21(15-29(38-24)33(34,35)36)28-14-20-7-5-6-8-27(20)44-28/h5-17H,1-4H3,(H,37,40)
• InChIKey: XWZKLNDWNALGBX-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 92.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 126486404) is 5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(-c4cc5ccccc5s4)cc(C(F)(F)F)n3)cc12.

What is the InChIKey of 5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The InChIKey is XWZKLNDWNALGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N3O4S2/c1-18-9-11-19(12-10-18)31-30(32(40)37-2)23-16-22(25(17-26(23)43-31)39(3)45(4,41)42)24-13-21(15-29(38-24)33(34,35)36)28-14-20-7-5-6-8-27(20)44-28/h5-17H,1-4H3,(H,37,40).

What are the key properties of 5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 649.72 g/mol, XLogP of 8.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126486404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).