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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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).