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

C33H37BrN2O3S — CID 21182859

IUPAC4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
SMILESCOc1ccc2c(Cc3ccc(CN4CCOCC4)c(Br)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C33H37BrN2O3S/c1-37-28-10-11-29-30(20-24-4-5-26(31(34)21-24)23-36-14-17-38-18-15-36)33(40-32(29)22-28)25-6-8-27(9-7-25)39-19-16-35-12-2-3-13-35/h4-11,21-22H,2-3,12-20,23H2,1H3
InChIKeyJVGSZXIMDOITLS-UHFFFAOYSA-N
MW621.64 g/mol
LogP7.24
Rot. Bonds10

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

4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine (PubChem CID 21182859) has the molecular formula C33H37BrN2O3S and a molecular weight of 621.64 g/mol. Its IUPAC name is 4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
PubChem CID21182859
Molecular FormulaC33H37BrN2O3S
Molecular Weight621.64 g/mol
Exact Mass620.17
IUPAC Name4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
SMILESCOc1ccc2c(Cc3ccc(CN4CCOCC4)c(Br)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C33H37BrN2O3S/c1-37-28-10-11-29-30(20-24-4-5-26(31(34)21-24)23-36-14-17-38-18-15-36)33(40-32(29)22-28)25-6-8-27(9-7-25)39-19-16-35-12-2-3-13-35/h4-11,21-22H,2-3,12-20,23H2,1H3
InChIKeyJVGSZXIMDOITLS-UHFFFAOYSA-N
XLogP7.24
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.64
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
CID 21182673
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
4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183011
4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine
CID 70093799
3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
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-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
CID 54427499
4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183023
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol
CID 20673334
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
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 4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine (CID 21182859) is 4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine is COc1ccc2c(Cc3ccc(CN4CCOCC4)c(Br)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.
What is the InChIKey of 4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine?
The InChIKey is JVGSZXIMDOITLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37BrN2O3S/c1-37-28-10-11-29-30(20-24-4-5-26(31(34)21-24)23-36-14-17-38-18-15-36)33(40-32(29)22-28)25-6-8-27(9-7-25)39-19-16-35-12-2-3-13-35/h4-11,21-22H,2-3,12-20,23H2,1H3.
What are the key properties of 4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine?
4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine has a molecular weight of 621.64 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine is sourced from PubChem (CID 21182859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).