4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid

C24H27NO4S — CID 91212425

IUPAC4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cc(-c2cc3ccccc3s2)ccc1OCCN1CCCC1
InChIInChI=1S/C24H27NO4S/c26-24(27)8-5-14-28-21-16-19(23-17-18-6-1-2-7-22(18)30-23)9-10-20(21)29-15-13-25-11-3-4-12-25/h1-2,6-7,9-10,16-17H,3-5,8,11-15H2,(H,26,27)
InChIKeyYJVRFUYDHUKXNY-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.29
Rot. Bonds10

About 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid

4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid (PubChem CID 91212425) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid
PubChem CID91212425
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cc(-c2cc3ccccc3s2)ccc1OCCN1CCCC1
InChIInChI=1S/C24H27NO4S/c26-24(27)8-5-14-28-21-16-19(23-17-18-6-1-2-7-22(18)30-23)9-10-20(21)29-15-13-25-11-3-4-12-25/h1-2,6-7,9-10,16-17H,3-5,8,11-15H2,(H,26,27)
InChIKeyYJVRFUYDHUKXNY-UHFFFAOYSA-N
XLogP5.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate
CID 91317694
2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-6-ol
CID 56976087
1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine
CID 139728772
1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride
CID 142680056
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol
CID 21182904
3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 20990596
bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
CID 157355885
6-(1-benzothiophen-2-yl)-4-(2-morpholin-4-ylethoxy)quinazolin-2-amine
CID 68603289
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
2-amino-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-phenylthiophene-3-carboxamide
CID 86597114
5-(1-benzothiophen-2-yl)pyridine-2-carboxylic acid
CID 53223621

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid?
The IUPAC name of 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid (CID 91212425) is 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid.
What is the SMILES notation for 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid?
The canonical SMILES for 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid is O=C(O)CCCOc1cc(-c2cc3ccccc3s2)ccc1OCCN1CCCC1.
What is the InChIKey of 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid?
The InChIKey is YJVRFUYDHUKXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c26-24(27)8-5-14-28-21-16-19(23-17-18-6-1-2-7-22(18)30-23)9-10-20(21)29-15-13-25-11-3-4-12-25/h1-2,6-7,9-10,16-17H,3-5,8,11-15H2,(H,26,27).
What are the key properties of 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid?
4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid has a molecular weight of 425.55 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid is sourced from PubChem (CID 91212425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).