tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate

C32H36N2O6S — CID 140899173

About tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 140899173) has the molecular formula C32H36N2O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
• PubChem CID: 140899173
• Molecular Formula: C32H36N2O6S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.23
• IUPAC Name: tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
• SMILES: COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
• InChI: InChI=1S/C32H36N2O6S/c1-32(2,3)40-31(36)34-17-15-33(16-18-34)19-20-38-25-10-12-26(13-11-25)39-29-27-14-7-23(35)21-28(27)41-30(29)22-5-8-24(37-4)9-6-22/h5-14,21,35H,15-20H2,1-4H3
• InChIKey: SHLLNXPPHAVRHG-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate (CID 140899173) is tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate is COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1.

What is the InChIKey of tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate?

The InChIKey is SHLLNXPPHAVRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6S/c1-32(2,3)40-31(36)34-17-15-33(16-18-34)19-20-38-25-10-12-26(13-11-25)39-29-27-14-7-23(35)21-28(27)41-30(29)22-5-8-24(37-4)9-6-22/h5-14,21,35H,15-20H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 576.72 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 140899173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).