2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide

C28H27N3O5S — CID 155259185

About 2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide

2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide (PubChem CID 155259185) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide
• PubChem CID: 155259185
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: 2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide
• SMILES: CCc1c(Cc2ccccc2C#N)oc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc12
• InChI: InChI=1S/C28H27N3O5S/c1-3-22-23-11-9-19(14-27(23)36-26(22)13-18-7-5-6-8-20(18)15-29)28(33)31-25(17-32)24-12-10-21(16-30-24)37(34,35)4-2/h5-12,14,16,25,32H,3-4,13,17H2,1-2H3,(H,31,33)/t25-/m0/s1
• InChIKey: OCHMATTWVSHSHP-VWLOTQADSA-N
• XLogP: 4.11
• TPSA: 133.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide?

The IUPAC name of 2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide (CID 155259185) is 2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide.

What is the SMILES notation for 2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide?

The canonical SMILES for 2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide is CCc1c(Cc2ccccc2C#N)oc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc12.

What is the InChIKey of 2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide?

The InChIKey is OCHMATTWVSHSHP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-3-22-23-11-9-19(14-27(23)36-26(22)13-18-7-5-6-8-20(18)15-29)28(33)31-25(17-32)24-12-10-21(16-30-24)37(34,35)4-2/h5-12,14,16,25,32H,3-4,13,17H2,1-2H3,(H,31,33)/t25-/m0/s1.

What are the key properties of 2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide?

2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide is sourced from PubChem (CID 155259185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).