tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate

C28H36N2O5S — CID 176892315

About tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 176892315) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 176892315
• Molecular Formula: C28H36N2O5S
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.23
• IUPAC Name: tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(COc2ccc(CN3Cc4ccccc4C3)c3c2S(=O)(=O)CC3)C1
• InChI: InChI=1S/C28H36N2O5S/c1-28(2,3)35-27(31)30-13-6-7-20(15-30)19-34-25-11-10-23(24-12-14-36(32,33)26(24)25)18-29-16-21-8-4-5-9-22(21)17-29/h4-5,8-11,20H,6-7,12-19H2,1-3H3
• InChIKey: SVPSMSRMPQEQGJ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.67
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate (CID 176892315) is tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(COc2ccc(CN3Cc4ccccc4C3)c3c2S(=O)(=O)CC3)C1.

What is the InChIKey of tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is SVPSMSRMPQEQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5S/c1-28(2,3)35-27(31)30-13-6-7-20(15-30)19-34-25-11-10-23(24-12-14-36(32,33)26(24)25)18-29-16-21-8-4-5-9-22(21)17-29/h4-5,8-11,20H,6-7,12-19H2,1-3H3.

What are the key properties of tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate?

tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 512.67 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 176892315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).