3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

C35H42N2O3S — CID 21183008

IUPAC3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
SMILESCOCC1CCCN1Cc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)cc1C
InChIInChI=1S/C35H42N2O3S/c1-25-20-26(7-8-28(25)23-37-17-5-6-29(37)24-39-2)21-33-32-14-11-30(38)22-34(32)41-35(33)27-9-12-31(13-10-27)40-19-18-36-15-3-4-16-36/h7-14,20,22,29,38H,3-6,15-19,21,23-24H2,1-2H3
InChIKeyQAADFUGORSBLGV-UHFFFAOYSA-N
MW570.80 g/mol
LogP7.26
Rot. Bonds11

About 3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (PubChem CID 21183008) has the molecular formula C35H42N2O3S and a molecular weight of 570.80 g/mol. Its IUPAC name is 3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
PubChem CID21183008
Molecular FormulaC35H42N2O3S
Molecular Weight570.80 g/mol
Exact Mass570.29
IUPAC Name3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
SMILESCOCC1CCCN1Cc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)cc1C
InChIInChI=1S/C35H42N2O3S/c1-25-20-26(7-8-28(25)23-37-17-5-6-29(37)24-39-2)21-33-32-14-11-30(38)22-34(32)41-35(33)27-9-12-31(13-10-27)40-19-18-36-15-3-4-16-36/h7-14,20,22,29,38H,3-6,15-19,21,23-24H2,1-2H3
InChIKeyQAADFUGORSBLGV-UHFFFAOYSA-N
XLogP7.26
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.80
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine
CID 21182944
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-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
CID 21182673
2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 70256018
3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid
CID 18318543
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol
CID 20673334
2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 15289231
3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 10077902
oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 158068805
3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 101038137

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The IUPAC name of 3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (CID 21183008) is 3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The canonical SMILES for 3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is COCC1CCCN1Cc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)cc1C.
What is the InChIKey of 3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The InChIKey is QAADFUGORSBLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O3S/c1-25-20-26(7-8-28(25)23-37-17-5-6-29(37)24-39-2)21-33-32-14-11-30(38)22-34(32)41-35(33)27-9-12-31(13-10-27)40-19-18-36-15-3-4-16-36/h7-14,20,22,29,38H,3-6,15-19,21,23-24H2,1-2H3.
What are the key properties of 3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol has a molecular weight of 570.80 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 21183008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).