methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate

C31H33N3O8S2 — CID 68712141

About methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate

methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 68712141) has the molecular formula C31H33N3O8S2 and a molecular weight of 639.75 g/mol. Its IUPAC name is methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
• PubChem CID: 68712141
• Molecular Formula: C31H33N3O8S2
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.17
• IUPAC Name: methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
• SMILES: COC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(N5CCCS5(=O)=O)c4c3C)cc2)cc1)C(C)C
• InChI: InChI=1S/C31H33N3O8S2/c1-19(2)28(31(36)41-4)33-44(39,40)24-15-11-22(12-16-24)21-9-13-23(14-10-21)32-30(35)29-20(3)27-25(7-5-8-26(27)42-29)34-17-6-18-43(34,37)38/h5,7-16,19,28,33H,6,17-18H2,1-4H3,(H,32,35)
• InChIKey: OVTOAFRISYKGIY-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 152.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?

The IUPAC name of methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate (CID 68712141) is methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?

The canonical SMILES for methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(N5CCCS5(=O)=O)c4c3C)cc2)cc1)C(C)C.

What is the InChIKey of methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?

The InChIKey is OVTOAFRISYKGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O8S2/c1-19(2)28(31(36)41-4)33-44(39,40)24-15-11-22(12-16-24)21-9-13-23(14-10-21)32-30(35)29-20(3)27-25(7-5-8-26(27)42-29)34-17-6-18-43(34,37)38/h5,7-16,19,28,33H,6,17-18H2,1-4H3,(H,32,35).

What are the key properties of methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?

methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 639.75 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 68712141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).