methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate

C31H33NO3S — CID 139899992

IUPACmethyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(-c2cc(Cc3csc4ccccc34)ccc2CN2CCCC2)cc1
InChIInChI=1S/C31H33NO3S/c1-34-31(33)9-6-18-35-27-14-12-24(13-15-27)29-20-23(10-11-25(29)21-32-16-4-5-17-32)19-26-22-36-30-8-3-2-7-28(26)30/h2-3,7-8,10-15,20,22H,4-6,9,16-19,21H2,1H3
InChIKeyBEHWOSWGJZNPCV-UHFFFAOYSA-N
MW499.68 g/mol
LogP7.09
Rot. Bonds10

About methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate

methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate (PubChem CID 139899992) has the molecular formula C31H33NO3S and a molecular weight of 499.68 g/mol. Its IUPAC name is methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate
PubChem CID139899992
Molecular FormulaC31H33NO3S
Molecular Weight499.68 g/mol
Exact Mass499.22
IUPAC Namemethyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(-c2cc(Cc3csc4ccccc34)ccc2CN2CCCC2)cc1
InChIInChI=1S/C31H33NO3S/c1-34-31(33)9-6-18-35-27-14-12-24(13-15-27)29-20-23(10-11-25(29)21-32-16-4-5-17-32)19-26-22-36-30-8-3-2-7-28(26)30/h2-3,7-8,10-15,20,22H,4-6,9,16-19,21H2,1H3
InChIKeyBEHWOSWGJZNPCV-UHFFFAOYSA-N
XLogP7.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 31644615
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183011
methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate
CID 23159874
4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol
CID 70091941
methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate
CID 119787949
1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 54556667
4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 167808047
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] pentanoate
CID 22753348
1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine
CID 70198005
2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
CID 63738856
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112834711

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate (CID 139899992) is methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate is COC(=O)CCCOc1ccc(-c2cc(Cc3csc4ccccc34)ccc2CN2CCCC2)cc1.
What is the InChIKey of methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate?
The InChIKey is BEHWOSWGJZNPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO3S/c1-34-31(33)9-6-18-35-27-14-12-24(13-15-27)29-20-23(10-11-25(29)21-32-16-4-5-17-32)19-26-22-36-30-8-3-2-7-28(26)30/h2-3,7-8,10-15,20,22H,4-6,9,16-19,21H2,1H3.
What are the key properties of methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate?
methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate has a molecular weight of 499.68 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate is sourced from PubChem (CID 139899992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).