(2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid

C37H28Br2O3S — CID 10747376

IUPAC(2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid
SMILESO=C(O)[C@H](CCc1ccccc1)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIInChI=1S/C37H28Br2O3S/c38-30-22-28(23-31(39)36(30)42-32(37(40)41)20-15-24-9-3-1-4-10-24)26-16-18-27(19-17-26)35-29-13-7-8-14-33(29)43-34(35)21-25-11-5-2-6-12-25/h1-14,16-19,22-23,32H,15,20-21H2,(H,40,41)/t32-/m0/s1
InChIKeyDGJKGKLJIWOWJR-YTTGMZPUSA-N
MW712.50 g/mol
LogP10.82
Rot. Bonds10

About (2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid

(2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid (PubChem CID 10747376) has the molecular formula C37H28Br2O3S and a molecular weight of 712.50 g/mol. Its IUPAC name is (2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid
PubChem CID10747376
Molecular FormulaC37H28Br2O3S
Molecular Weight712.50 g/mol
Exact Mass710.01
IUPAC Name(2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid
SMILESO=C(O)[C@H](CCc1ccccc1)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIInChI=1S/C37H28Br2O3S/c38-30-22-28(23-31(39)36(30)42-32(37(40)41)20-15-24-9-3-1-4-10-24)26-16-18-27(19-17-26)35-29-13-7-8-14-33(29)43-34(35)21-25-11-5-2-6-12-25/h1-14,16-19,22-23,32H,15,20-21H2,(H,40,41)/t32-/m0/s1
InChIKeyDGJKGKLJIWOWJR-YTTGMZPUSA-N
XLogP10.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.50
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid (CID 10747376) is (2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid is O=C(O)[C@H](CCc1ccccc1)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br.
What is the InChIKey of (2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid?
The InChIKey is DGJKGKLJIWOWJR-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H28Br2O3S/c38-30-22-28(23-31(39)36(30)42-32(37(40)41)20-15-24-9-3-1-4-10-24)26-16-18-27(19-17-26)35-29-13-7-8-14-33(29)43-34(35)21-25-11-5-2-6-12-25/h1-14,16-19,22-23,32H,15,20-21H2,(H,40,41)/t32-/m0/s1.
What are the key properties of (2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid?
(2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid has a molecular weight of 712.50 g/mol, XLogP of 10.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid is sourced from PubChem (CID 10747376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).