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

C30H31ClN2O4S — CID 169268417

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

Analyze tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate
CID 171785641
tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
CID 140899173
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67227039
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 86730652
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone
CID 170315811
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid
CID 67226008
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280465

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).