4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid

C31H36N2O9S2 — CID 68833743

About 4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid

4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 68833743) has the molecular formula C31H36N2O9S2 and a molecular weight of 644.77 g/mol. Its IUPAC name is 4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid
• PubChem CID: 68833743
• Molecular Formula: C31H36N2O9S2
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.19
• IUPAC Name: 4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid
• SMILES: COC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)c4ccc(C(=O)O)cc4)CC3)c2)c(C)c1OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H36N2O9S2/c1-19-26(41-18-25(34)42-31(2,3)4)28(30(37)40-5)43-27(19)21-7-6-8-23(17-21)32-22-13-15-33(16-14-22)44(38,39)24-11-9-20(10-12-24)29(35)36/h6-12,17,22,32H,13-16,18H2,1-5H3,(H,35,36)
• InChIKey: QFELQYLBXVAPAL-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 148.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid?

The IUPAC name of 4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid (CID 68833743) is 4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid.

What is the SMILES notation for 4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid?

The canonical SMILES for 4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid is COC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)c4ccc(C(=O)O)cc4)CC3)c2)c(C)c1OCC(=O)OC(C)(C)C.

What is the InChIKey of 4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid?

The InChIKey is QFELQYLBXVAPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O9S2/c1-19-26(41-18-25(34)42-31(2,3)4)28(30(37)40-5)43-27(19)21-7-6-8-23(17-21)32-22-13-15-33(16-14-22)44(38,39)24-11-9-20(10-12-24)29(35)36/h6-12,17,22,32H,13-16,18H2,1-5H3,(H,35,36).

What are the key properties of 4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid?

4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 644.77 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 68833743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).