1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine

C33H38N2O2S — CID 1635

IUPAC1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
SMILESc1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C33H38N2O2S/c1-2-8-32-30(7-1)31(25-26-9-13-28(14-10-26)36-23-21-34-17-3-4-18-34)33(38-32)27-11-15-29(16-12-27)37-24-22-35-19-5-6-20-35/h1-2,7-16H,3-6,17-25H2
InChIKeyMBVYSLWWSSHIRS-UHFFFAOYSA-N
MW526.75 g/mol
LogP7.11
Rot. Bonds11

About 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine

1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine (PubChem CID 1635) has the molecular formula C33H38N2O2S and a molecular weight of 526.75 g/mol. Its IUPAC name is 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
PubChem CID1635
Molecular FormulaC33H38N2O2S
Molecular Weight526.75 g/mol
Exact Mass526.27
IUPAC Name1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
SMILESc1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C33H38N2O2S/c1-2-8-32-30(7-1)31(25-26-9-13-28(14-10-26)36-23-21-34-17-3-4-18-34)33(38-32)27-11-15-29(16-12-27)37-24-22-35-19-5-6-20-35/h1-2,7-16H,3-6,17-25H2
InChIKeyMBVYSLWWSSHIRS-UHFFFAOYSA-N
XLogP7.11
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine
CID 10815576
1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine
CID 18318446
2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
CID 10528448
4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
CID 18318461
N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
CID 10673017
oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide
CID 22462736
1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
CID 149282906
(5R)-5-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one
CID 12971929
oxalic acid;N-[1-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propan-2-yl]acetamide
CID 22462760
N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine
CID 20666891
2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide
CID 20684814
4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183011

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine (CID 1635) is 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine is c1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.
What is the InChIKey of 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine?
The InChIKey is MBVYSLWWSSHIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2S/c1-2-8-32-30(7-1)31(25-26-9-13-28(14-10-26)36-23-21-34-17-3-4-18-34)33(38-32)27-11-15-29(16-12-27)37-24-22-35-19-5-6-20-35/h1-2,7-16H,3-6,17-25H2.
What are the key properties of 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine?
1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine has a molecular weight of 526.75 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 1635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).