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

C35H42N2OS — CID 21182917

IUPAC1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
SMILESCOc1ccc2c(Cc3ccc(C(C)N4CCCC4)c(C)c3)c(-c3ccc(CCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C35H42N2OS/c1-25-22-28(10-14-31(25)26(2)37-19-6-7-20-37)23-33-32-15-13-30(38-3)24-34(32)39-35(33)29-11-8-27(9-12-29)16-21-36-17-4-5-18-36/h8-15,22,24,26H,4-7,16-21,23H2,1-3H3
InChIKeyHPSSXTCFHAWIAW-UHFFFAOYSA-N
MW538.80 g/mol
LogP8.27
Rot. Bonds9

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

1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine (PubChem CID 21182917) has the molecular formula C35H42N2OS and a molecular weight of 538.80 g/mol. Its IUPAC name is 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
PubChem CID21182917
Molecular FormulaC35H42N2OS
Molecular Weight538.80 g/mol
Exact Mass538.30
IUPAC Name1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
SMILESCOc1ccc2c(Cc3ccc(C(C)N4CCCC4)c(C)c3)c(-c3ccc(CCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C35H42N2OS/c1-25-22-28(10-14-31(25)26(2)37-19-6-7-20-37)23-33-32-15-13-30(38-3)24-34(32)39-35(33)29-11-8-27(9-12-29)16-21-36-17-4-5-18-36/h8-15,22,24,26H,4-7,16-21,23H2,1-3H3
InChIKeyHPSSXTCFHAWIAW-UHFFFAOYSA-N
XLogP8.27
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.80
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine
CID 70093799
4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
CID 21182673
2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine
CID 21182944
4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21182859
1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine
CID 10815576
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
4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183023
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
2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 15289231
methyl 5-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-propan-2-yloxy-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)benzoate;dihydrochloride
CID 22994349
1-[2-(3-methyl-4-propan-2-ylphenyl)ethyl]piperidine
CID 177291992

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine (CID 21182917) is 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine is COc1ccc2c(Cc3ccc(C(C)N4CCCC4)c(C)c3)c(-c3ccc(CCN4CCCC4)cc3)sc2c1.
What is the InChIKey of 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine?
The InChIKey is HPSSXTCFHAWIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2OS/c1-25-22-28(10-14-31(25)26(2)37-19-6-7-20-37)23-33-32-15-13-30(38-3)24-34(32)39-35(33)29-11-8-27(9-12-29)16-21-36-17-4-5-18-36/h8-15,22,24,26H,4-7,16-21,23H2,1-3H3.
What are the key properties of 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine?
1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine has a molecular weight of 538.80 g/mol, XLogP of 8.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine is sourced from PubChem (CID 21182917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).