3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid

C31H29N3O8S3 — CID 68716204

About 3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid

3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 68716204) has the molecular formula C31H29N3O8S3 and a molecular weight of 667.79 g/mol. Its IUPAC name is 3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
• PubChem CID: 68716204
• Molecular Formula: C31H29N3O8S3
• Molecular Weight: 667.79 g/mol
• Exact Mass: 667.11
• IUPAC Name: 3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
• SMILES: Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)oc2cccc(NS(=O)(=O)c3cccs3)c12
• InChI: InChI=1S/C31H29N3O8S3/c1-18(2)28(31(36)37)34-44(38,39)23-15-11-21(12-16-23)20-9-13-22(14-10-20)32-30(35)29-19(3)27-24(6-4-7-25(27)42-29)33-45(40,41)26-8-5-17-43-26/h4-18,28,33-34H,1-3H3,(H,32,35)(H,36,37)
• InChIKey: DGZBROMIWQSONG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 171.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.79
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?

The IUPAC name of 3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid (CID 68716204) is 3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid.

What is the SMILES notation for 3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?

The canonical SMILES for 3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid is Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)oc2cccc(NS(=O)(=O)c3cccs3)c12.

What is the InChIKey of 3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?

The InChIKey is DGZBROMIWQSONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O8S3/c1-18(2)28(31(36)37)34-44(38,39)23-15-11-21(12-16-23)20-9-13-22(14-10-20)32-30(35)29-19(3)27-24(6-4-7-25(27)42-29)33-45(40,41)26-8-5-17-43-26/h4-18,28,33-34H,1-3H3,(H,32,35)(H,36,37).

What are the key properties of 3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?

3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 667.79 g/mol, XLogP of 5.91, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 68716204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).