1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine

C35H42N2OS — CID 54427499

IUPAC1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
SMILESCOc1ccc2c(Cc3ccc(CCN4CCCC4)c(C)c3)c(-c3ccc(CCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C35H42N2OS/c1-26-23-28(9-10-29(26)16-22-37-19-5-6-20-37)24-33-32-14-13-31(38-2)25-34(32)39-35(33)30-11-7-27(8-12-30)15-21-36-17-3-4-18-36/h7-14,23,25H,3-6,15-22,24H2,1-2H3
InChIKeyWFDLLNLUFGZTMT-UHFFFAOYSA-N
MW538.80 g/mol
LogP7.75
Rot. Bonds10

About 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine

1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine (PubChem CID 54427499) has the molecular formula C35H42N2OS and a molecular weight of 538.80 g/mol. Its IUPAC name is 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
PubChem CID54427499
Molecular FormulaC35H42N2OS
Molecular Weight538.80 g/mol
Exact Mass538.30
IUPAC Name1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
SMILESCOc1ccc2c(Cc3ccc(CCN4CCCC4)c(C)c3)c(-c3ccc(CCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C35H42N2OS/c1-26-23-28(9-10-29(26)16-22-37-19-5-6-20-37)24-33-32-14-13-31(38-2)25-34(32)39-35(33)30-11-7-27(8-12-30)15-21-36-17-3-4-18-36/h7-14,23,25H,3-6,15-22,24H2,1-2H3
InChIKeyWFDLLNLUFGZTMT-UHFFFAOYSA-N
XLogP7.75
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.80
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
CID 21182917
4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine
CID 70093799
4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
CID 21182673
2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine
CID 21182944
4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21182859
4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183023
1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine
CID 21183015
3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21183008
3-[[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 18397508
1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine
CID 10815576
3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione
CID 22949463

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine (CID 54427499) is 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine is COc1ccc2c(Cc3ccc(CCN4CCCC4)c(C)c3)c(-c3ccc(CCN4CCCC4)cc3)sc2c1.
What is the InChIKey of 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine?
The InChIKey is WFDLLNLUFGZTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2OS/c1-26-23-28(9-10-29(26)16-22-37-19-5-6-20-37)24-33-32-14-13-31(38-2)25-34(32)39-35(33)30-11-7-27(8-12-30)15-21-36-17-3-4-18-36/h7-14,23,25H,3-6,15-22,24H2,1-2H3.
What are the key properties of 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine?
1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine has a molecular weight of 538.80 g/mol, XLogP of 7.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine is sourced from PubChem (CID 54427499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).