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

C35H41BrN2O3S — CID 21183015

IUPAC1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine
SMILESCOCC1CCCN1Cc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(OC)ccc23)cc1Br
InChIInChI=1S/C35H41BrN2O3S/c1-39-24-28-6-5-17-38(28)23-27-8-7-25(21-33(27)36)20-32-31-14-13-30(40-2)22-34(31)42-35(32)26-9-11-29(12-10-26)41-19-18-37-15-3-4-16-37/h7-14,21-22,28H,3-6,15-20,23-24H2,1-2H3
InChIKeyWERXVPPMPAASNN-UHFFFAOYSA-N
MW649.70 g/mol
LogP8.02
Rot. Bonds12

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

1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine (PubChem CID 21183015) has the molecular formula C35H41BrN2O3S and a molecular weight of 649.70 g/mol. Its IUPAC name is 1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine
PubChem CID21183015
Molecular FormulaC35H41BrN2O3S
Molecular Weight649.70 g/mol
Exact Mass648.20
IUPAC Name1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine
SMILESCOCC1CCCN1Cc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(OC)ccc23)cc1Br
InChIInChI=1S/C35H41BrN2O3S/c1-39-24-28-6-5-17-38(28)23-27-8-7-25(21-33(27)36)20-32-31-14-13-30(40-2)22-34(31)42-35(32)26-9-11-29(12-10-26)41-19-18-37-15-3-4-16-37/h7-14,21-22,28H,3-6,15-20,23-24H2,1-2H3
InChIKeyWERXVPPMPAASNN-UHFFFAOYSA-N
XLogP8.02
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine
CID 21182944
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
4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21182859
4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
CID 21182673
1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
CID 54427499
3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
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]phenoxy]ethyl]pyrrolidine
CID 1635
1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine
CID 18318446
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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine?
The IUPAC name of 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) is 1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for 1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for 1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine is COCC1CCCN1Cc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(OC)ccc23)cc1Br.
What is the InChIKey of 1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine?
The InChIKey is WERXVPPMPAASNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41BrN2O3S/c1-39-24-28-6-5-17-38(28)23-27-8-7-25(21-33(27)36)20-32-31-14-13-30(40-2)22-34(31)42-35(32)26-9-11-29(12-10-26)41-19-18-37-15-3-4-16-37/h7-14,21-22,28H,3-6,15-20,23-24H2,1-2H3.
What are the key properties of 1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine?
1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine has a molecular weight of 649.70 g/mol, XLogP of 8.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 21183015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).