2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid

C33H25FN2O5S — CID 135263633

IUPAC2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccn(CCOc3ccc(Oc4c(-c5ccc(F)cc5)sc5cc(O)ccc45)cc3)n2)cc1
InChIInChI=1S/C33H25FN2O5S/c34-24-7-5-23(6-8-24)33-32(28-14-9-25(37)20-30(28)42-33)41-27-12-10-26(11-13-27)40-18-17-36-16-15-29(35-36)22-3-1-21(2-4-22)19-31(38)39/h1-16,20,37H,17-19H2,(H,38,39)
InChIKeyPGUCGNKLJCCKQW-UHFFFAOYSA-N
MW580.64 g/mol
LogP7.77
Rot. Bonds10

About 2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid

2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid (PubChem CID 135263633) has the molecular formula C33H25FN2O5S and a molecular weight of 580.64 g/mol. Its IUPAC name is 2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid
PubChem CID135263633
Molecular FormulaC33H25FN2O5S
Molecular Weight580.64 g/mol
Exact Mass580.15
IUPAC Name2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccn(CCOc3ccc(Oc4c(-c5ccc(F)cc5)sc5cc(O)ccc45)cc3)n2)cc1
InChIInChI=1S/C33H25FN2O5S/c34-24-7-5-23(6-8-24)33-32(28-14-9-25(37)20-30(28)42-33)41-27-12-10-26(11-13-27)40-18-17-36-16-15-29(35-36)22-3-1-21(2-4-22)19-31(38)39/h1-16,20,37H,17-19H2,(H,38,39)
InChIKeyPGUCGNKLJCCKQW-UHFFFAOYSA-N
XLogP7.77
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 167181327
3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 56961799
methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256
(E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide
CID 78323953
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride
CID 70150776
tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
CID 140899173
[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 122631791
ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate
CID 153129540
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride
CID 131738497
2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol
CID 135261867
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid (CID 135263633) is 2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2ccn(CCOc3ccc(Oc4c(-c5ccc(F)cc5)sc5cc(O)ccc45)cc3)n2)cc1.
What is the InChIKey of 2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid?
The InChIKey is PGUCGNKLJCCKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN2O5S/c34-24-7-5-23(6-8-24)33-32(28-14-9-25(37)20-30(28)42-33)41-27-12-10-26(11-13-27)40-18-17-36-16-15-29(35-36)22-3-1-21(2-4-22)19-31(38)39/h1-16,20,37H,17-19H2,(H,38,39).
What are the key properties of 2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid?
2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid has a molecular weight of 580.64 g/mol, XLogP of 7.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 135263633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).