5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid

C30H36N2O7S2 — CID 68835361

About 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid

5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid (PubChem CID 68835361) has the molecular formula C30H36N2O7S2 and a molecular weight of 600.76 g/mol. Its IUPAC name is 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid
• PubChem CID: 68835361
• Molecular Formula: C30H36N2O7S2
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.20
• IUPAC Name: 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid
• SMILES: Cc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(C(=O)O)c1OCC(=O)OCC(C)C
• InChI: InChI=1S/C30H36N2O7S2/c1-20(2)17-38-26(33)18-39-27-21(3)28(40-29(27)30(34)35)23-10-7-11-25(16-23)31-24-12-14-32(15-13-24)41(36,37)19-22-8-5-4-6-9-22/h4-11,16,20,24,31H,12-15,17-19H2,1-3H3,(H,34,35)
• InChIKey: GESVMIKQBYMALN-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid (CID 68835361) is 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid is Cc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(C(=O)O)c1OCC(=O)OCC(C)C.

What is the InChIKey of 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid?

The InChIKey is GESVMIKQBYMALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O7S2/c1-20(2)17-38-26(33)18-39-27-21(3)28(40-29(27)30(34)35)23-10-7-11-25(16-23)31-24-12-14-32(15-13-24)41(36,37)19-22-8-5-4-6-9-22/h4-11,16,20,24,31H,12-15,17-19H2,1-3H3,(H,34,35).

What are the key properties of 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid?

5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid has a molecular weight of 600.76 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).