(2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid

C35H27NO3S — CID 10506650

IUPAC(2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccn4)sc4ccccc34)cc2)cc1
InChIInChI=1S/C35H27NO3S/c37-35(38)31(22-24-8-2-1-3-9-24)39-29-19-17-26(18-20-29)25-13-15-27(16-14-25)34-30-11-4-5-12-32(30)40-33(34)23-28-10-6-7-21-36-28/h1-21,31H,22-23H2,(H,37,38)/t31-/m1/s1
InChIKeyHGYYXEMFBKZZRX-WJOKGBTCSA-N
MW541.67 g/mol
LogP8.30
Rot. Bonds9

About (2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid

(2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid (PubChem CID 10506650) has the molecular formula C35H27NO3S and a molecular weight of 541.67 g/mol. Its IUPAC name is (2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid
PubChem CID10506650
Molecular FormulaC35H27NO3S
Molecular Weight541.67 g/mol
Exact Mass541.17
IUPAC Name(2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccn4)sc4ccccc34)cc2)cc1
InChIInChI=1S/C35H27NO3S/c37-35(38)31(22-24-8-2-1-3-9-24)39-29-19-17-26(18-20-29)25-13-15-27(16-14-25)34-30-11-4-5-12-32(30)40-33(34)23-28-10-6-7-21-36-28/h1-21,31H,22-23H2,(H,37,38)/t31-/m1/s1
InChIKeyHGYYXEMFBKZZRX-WJOKGBTCSA-N
XLogP8.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid (CID 10506650) is (2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid is O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccn4)sc4ccccc34)cc2)cc1.
What is the InChIKey of (2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid?
The InChIKey is HGYYXEMFBKZZRX-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H27NO3S/c37-35(38)31(22-24-8-2-1-3-9-24)39-29-19-17-26(18-20-29)25-13-15-27(16-14-25)34-30-11-4-5-12-32(30)40-33(34)23-28-10-6-7-21-36-28/h1-21,31H,22-23H2,(H,37,38)/t31-/m1/s1.
What are the key properties of (2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid?
(2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid has a molecular weight of 541.67 g/mol, XLogP of 8.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-[4-[4-[2-(pyridin-2-ylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 10506650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).