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

C33H38N2O2S — CID 70093799

IUPAC4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine
SMILESCOc1ccc2c(Cc3ccc(CCN4CCCC4)cc3)c(-c3ccc(CN4CCOCC4)cc3)sc2c1
InChIInChI=1S/C33H38N2O2S/c1-36-29-12-13-30-31(22-26-6-4-25(5-7-26)14-17-34-15-2-3-16-34)33(38-32(30)23-29)28-10-8-27(9-11-28)24-35-18-20-37-21-19-35/h4-13,23H,2-3,14-22,24H2,1H3
InChIKeyVVVCEENZNXVPMR-UHFFFAOYSA-N
MW526.75 g/mol
LogP6.64
Rot. Bonds9

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

4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine (PubChem CID 70093799) has the molecular formula C33H38N2O2S and a molecular weight of 526.75 g/mol. Its IUPAC name is 4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine
PubChem CID70093799
Molecular FormulaC33H38N2O2S
Molecular Weight526.75 g/mol
Exact Mass526.27
IUPAC Name4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine
SMILESCOc1ccc2c(Cc3ccc(CCN4CCCC4)cc3)c(-c3ccc(CN4CCOCC4)cc3)sc2c1
InChIInChI=1S/C33H38N2O2S/c1-36-29-12-13-30-31(22-26-6-4-25(5-7-26)14-17-34-15-2-3-16-34)33(38-32(30)23-29)28-10-8-27(9-11-28)24-35-18-20-37-21-19-35/h4-13,23H,2-3,14-22,24H2,1H3
InChIKeyVVVCEENZNXVPMR-UHFFFAOYSA-N
XLogP6.64
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
CID 54427499
4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
CID 21182673
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-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
CID 21182917
4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183011
1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine
CID 10815576
[1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol
CID 20666782
2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 15289231
2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine
CID 21182944
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol
CID 20673334
3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine (CID 70093799) is 4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine is COc1ccc2c(Cc3ccc(CCN4CCCC4)cc3)c(-c3ccc(CN4CCOCC4)cc3)sc2c1.
What is the InChIKey of 4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine?
The InChIKey is VVVCEENZNXVPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2S/c1-36-29-12-13-30-31(22-26-6-4-25(5-7-26)14-17-34-15-2-3-16-34)33(38-32(30)23-29)28-10-8-27(9-11-28)24-35-18-20-37-21-19-35/h4-13,23H,2-3,14-22,24H2,1H3.
What are the key properties of 4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine?
4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine has a molecular weight of 526.75 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 70093799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).