4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol

C27H27NO2S — CID 18318461

IUPAC4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
SMILESOc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1
InChIInChI=1S/C27H27NO2S/c29-22-11-7-20(8-12-22)19-25-24-5-1-2-6-26(24)31-27(25)21-9-13-23(14-10-21)30-18-17-28-15-3-4-16-28/h1-2,5-14,29H,3-4,15-19H2
InChIKeyWMRZYPOKFQFPFO-UHFFFAOYSA-N
MW429.59 g/mol
LogP6.34
Rot. Bonds7

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

4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol (PubChem CID 18318461) has the molecular formula C27H27NO2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
PubChem CID18318461
Molecular FormulaC27H27NO2S
Molecular Weight429.59 g/mol
Exact Mass429.18
IUPAC Name4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
SMILESOc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1
InChIInChI=1S/C27H27NO2S/c29-22-11-7-20(8-12-22)19-25-24-5-1-2-6-26(24)31-27(25)21-9-13-23(14-10-21)30-18-17-28-15-3-4-16-28/h1-2,5-14,29H,3-4,15-19H2
InChIKeyWMRZYPOKFQFPFO-UHFFFAOYSA-N
XLogP6.34
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol 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-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
CID 1635
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
N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
CID 10673017
2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 15289231
oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide
CID 22462736
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-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
5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 21182683

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol?
The IUPAC name of 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol (CID 18318461) is 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol?
The canonical SMILES for 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol is Oc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1.
What is the InChIKey of 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol?
The InChIKey is WMRZYPOKFQFPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2S/c29-22-11-7-20(8-12-22)19-25-24-5-1-2-6-26(24)31-27(25)21-9-13-23(14-10-21)30-18-17-28-15-3-4-16-28/h1-2,5-14,29H,3-4,15-19H2.
What are the key properties of 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol?
4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol has a molecular weight of 429.59 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol is sourced from PubChem (CID 18318461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).