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

C38H48Cl2N2O5S — CID 22994349

IUPACmethyl 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
SMILESCOC(=O)c1cc(-c2sc3cc(OC(C)C)ccc3c2Cc2ccc(CN3CCCC3)c(OC)c2)ccc1OCCN1CCCC1.Cl.Cl
InChIInChI=1S/C38H46N2O5S.2ClH/c1-26(2)45-30-12-13-31-32(21-27-9-10-29(35(22-27)42-3)25-40-17-7-8-18-40)37(46-36(31)24-30)28-11-14-34(33(23-28)38(41)43-4)44-20-19-39-15-5-6-16-39;;/h9-14,22-24,26H,5-8,15-21,25H2,1-4H3;2*1H
InChIKeyWFSWLJQLKLRJTI-UHFFFAOYSA-N
MW715.78 g/mol
LogP8.66
Rot. Bonds13

About 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

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 (PubChem CID 22994349) has the molecular formula C38H48Cl2N2O5S and a molecular weight of 715.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID22994349
Molecular FormulaC38H48Cl2N2O5S
Molecular Weight715.78 g/mol
Exact Mass714.27
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc(-c2sc3cc(OC(C)C)ccc3c2Cc2ccc(CN3CCCC3)c(OC)c2)ccc1OCCN1CCCC1.Cl.Cl
InChIInChI=1S/C38H46N2O5S.2ClH/c1-26(2)45-30-12-13-31-32(21-27-9-10-29(35(22-27)42-3)25-40-17-7-8-18-40)37(46-36(31)24-30)28-11-14-34(33(23-28)38(41)43-4)44-20-19-39-15-5-6-16-39;;/h9-14,22-24,26H,5-8,15-21,25H2,1-4H3;2*1H
InChIKeyWFSWLJQLKLRJTI-UHFFFAOYSA-N
XLogP8.66
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.78
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183011
2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide
CID 22462746
4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
CID 21182673
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
3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21182859
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
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-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-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
CID 54427499
[6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 161454411
[6-hydroxy-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 21182886

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(-c2sc3cc(OC(C)C)ccc3c2Cc2ccc(CN3CCCC3)c(OC)c2)ccc1OCCN1CCCC1.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is WFSWLJQLKLRJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O5S.2ClH/c1-26(2)45-30-12-13-31-32(21-27-9-10-29(35(22-27)42-3)25-40-17-7-8-18-40)37(46-36(31)24-30)28-11-14-34(33(23-28)38(41)43-4)44-20-19-39-15-5-6-16-39;;/h9-14,22-24,26H,5-8,15-21,25H2,1-4H3;2*1H.
What are the key properties of 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?
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 has a molecular weight of 715.78 g/mol, XLogP of 8.66, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22994349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).