5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide

C27H33N3O8S2 — CID 69307981

About 5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide

5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 69307981) has the molecular formula C27H33N3O8S2 and a molecular weight of 591.71 g/mol. Its IUPAC name is 5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 69307981
• Molecular Formula: C27H33N3O8S2
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.17
• IUPAC Name: 5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: COc1cc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCCN(S(=O)(=O)c4cccs4)CC3=O)oc2cc1OC
• InChI: InChI=1S/C27H33N3O8S2/c1-16(2)11-19(29-27(33)24-13-17-12-22(36-3)23(37-4)14-21(17)38-24)26(32)28-18-7-5-9-30(15-20(18)31)40(34,35)25-8-6-10-39-25/h6,8,10,12-14,16,18-19H,5,7,9,11,15H2,1-4H3,(H,28,32)(H,29,33)/t18?,19-/m0/s1
• InChIKey: LACXHUNVZROGBY-GGYWPGCISA-N
• XLogP: 3.19
• TPSA: 144.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide (CID 69307981) is 5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide is COc1cc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCCN(S(=O)(=O)c4cccs4)CC3=O)oc2cc1OC.

What is the InChIKey of 5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is LACXHUNVZROGBY-GGYWPGCISA-N. The full InChI is InChI=1S/C27H33N3O8S2/c1-16(2)11-19(29-27(33)24-13-17-12-22(36-3)23(37-4)14-21(17)38-24)26(32)28-18-7-5-9-30(15-20(18)31)40(34,35)25-8-6-10-39-25/h6,8,10,12-14,16,18-19H,5,7,9,11,15H2,1-4H3,(H,28,32)(H,29,33)/t18?,19-/m0/s1.

What are the key properties of 5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 69307981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).