(2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid

C32H26O3S — CID 10553086

IUPAC(2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3ccsc3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C32H26O3S/c33-32(34)30(21-23-7-3-1-4-8-23)35-28-17-15-26(16-18-28)25-11-13-27(14-12-25)29-19-20-36-31(29)22-24-9-5-2-6-10-24/h1-20,30H,21-22H2,(H,33,34)/t30-/m1/s1
InChIKeyJSTJZJLMURZOSU-SSEXGKCCSA-N
MW490.62 g/mol
LogP7.75
Rot. Bonds9

About (2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid

(2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid (PubChem CID 10553086) has the molecular formula C32H26O3S and a molecular weight of 490.62 g/mol. Its IUPAC name is (2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
PubChem CID10553086
Molecular FormulaC32H26O3S
Molecular Weight490.62 g/mol
Exact Mass490.16
IUPAC Name(2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3ccsc3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C32H26O3S/c33-32(34)30(21-23-7-3-1-4-8-23)35-28-17-15-26(16-18-28)25-11-13-27(14-12-25)29-19-20-36-31(29)22-24-9-5-2-6-10-24/h1-20,30H,21-22H2,(H,33,34)/t30-/m1/s1
InChIKeyJSTJZJLMURZOSU-SSEXGKCCSA-N
XLogP7.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid (CID 10553086) is (2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3ccsc3Cc3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The InChIKey is JSTJZJLMURZOSU-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H26O3S/c33-32(34)30(21-23-7-3-1-4-8-23)35-28-17-15-26(16-18-28)25-11-13-27(14-12-25)29-19-20-36-31(29)22-24-9-5-2-6-10-24/h1-20,30H,21-22H2,(H,33,34)/t30-/m1/s1.
What are the key properties of (2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
(2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 490.62 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 10553086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).