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

C35H42N2O2S — CID 54082213

IUPAC1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine
SMILESCN1CCCC1CCOc1ccc(CCc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1
InChIInChI=1S/C35H42N2O2S/c1-36-21-6-7-29(36)20-25-38-30-15-10-27(11-16-30)12-19-33-32-8-2-3-9-34(32)40-35(33)28-13-17-31(18-14-28)39-26-24-37-22-4-5-23-37/h2-3,8-11,13-18,29H,4-7,12,19-26H2,1H3
InChIKeyMNXNUVAMONUENU-UHFFFAOYSA-N
MW554.80 g/mol
LogP7.69
Rot. Bonds12

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

1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine (PubChem CID 54082213) has the molecular formula C35H42N2O2S and a molecular weight of 554.80 g/mol. Its IUPAC name is 1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine
PubChem CID54082213
Molecular FormulaC35H42N2O2S
Molecular Weight554.80 g/mol
Exact Mass554.30
IUPAC Name1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine
SMILESCN1CCCC1CCOc1ccc(CCc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1
InChIInChI=1S/C35H42N2O2S/c1-36-21-6-7-29(36)20-25-38-30-15-10-27(11-16-30)12-19-33-32-8-2-3-9-34(32)40-35(33)28-13-17-31(18-14-28)39-26-24-37-22-4-5-23-37/h2-3,8-11,13-18,29H,4-7,12,19-26H2,1H3
InChIKeyMNXNUVAMONUENU-UHFFFAOYSA-N
XLogP7.69
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.80
LogP ≤ 57.69
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-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
CID 1635
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
(5R)-5-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one
CID 12971929
bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
CID 157355885
N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine
CID 20666891
1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
CID 149282906
oxalic acid;N-[1-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propan-2-yl]acetamide
CID 22462760

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine (CID 54082213) is 1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine is CN1CCCC1CCOc1ccc(CCc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1.
What is the InChIKey of 1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine?
The InChIKey is MNXNUVAMONUENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O2S/c1-36-21-6-7-29(36)20-25-38-30-15-10-27(11-16-30)12-19-33-32-8-2-3-9-34(32)40-35(33)28-13-17-31(18-14-28)39-26-24-37-22-4-5-23-37/h2-3,8-11,13-18,29H,4-7,12,19-26H2,1H3.
What are the key properties of 1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine?
1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine has a molecular weight of 554.80 g/mol, XLogP of 7.69, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-[4-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]ethyl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 54082213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).