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Tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate

C30H31ClN2O4S — CID 169268417

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(Oc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(-c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C30H31ClN2O4S/c1-30(2,3)37-29(34)33-17-15-32(16-18-33)22-9-11-23(12-10-22)36-27-25-14-13-24(35-4)19-26(25)38-28(27)20-5-7-21(31)8-6-20/h5-14,19H,15-18H2,1-4H3
InChIKeyUELRIMBMMDFZPV-UHFFFAOYSA-N
MW551.11 g/mol
LogP8.08
Rot. Bonds5

About Tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate

Tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate (PubChem CID 169268417) has the molecular formula C30H31ClN2O4S and a molecular weight of 551.11 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate
PubChem CID169268417
Molecular FormulaC30H31ClN2O4S
Molecular Weight551.11 g/mol
Exact Mass550.17
IUPAC Nametert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(Oc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(-c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C30H31ClN2O4S/c1-30(2,3)37-29(34)33-17-15-32(16-18-33)22-9-11-23(12-10-22)36-27-25-14-13-24(35-4)19-26(25)38-28(27)20-5-7-21(31)8-6-20/h5-14,19H,15-18H2,1-4H3
InChIKeyUELRIMBMMDFZPV-UHFFFAOYSA-N
XLogP8.08
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.11
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate (CID 169268417) is tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate is COc1ccc2c(Oc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(-c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of Tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate?
The InChIKey is UELRIMBMMDFZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O4S/c1-30(2,3)37-29(34)33-17-15-32(16-18-33)22-9-11-23(12-10-22)36-27-25-14-13-24(35-4)19-26(25)38-28(27)20-5-7-21(31)8-6-20/h5-14,19H,15-18H2,1-4H3.
What are the key properties of Tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate?
Tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate has a molecular weight of 551.11 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169268417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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