(2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid

C36H28Br2O3S2 — CID 10305790

IUPAC(2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid
SMILESCc1sc2c(Sc3ccccc3)c3ccccc3c(-c3cc(Br)c(O[C@H](CCc4ccccc4)C(=O)O)c(Br)c3)c2c1C
InChIInChI=1S/C36H28Br2O3S2/c1-21-22(2)42-35-31(21)32(26-15-9-10-16-27(26)34(35)43-25-13-7-4-8-14-25)24-19-28(37)33(29(38)20-24)41-30(36(39)40)18-17-23-11-5-3-6-12-23/h3-16,19-20,30H,17-18H2,1-2H3,(H,39,40)/t30-/m1/s1
InChIKeyGJLRVRVXXANSPN-SSEXGKCCSA-N
MW732.56 g/mol
LogP11.48
Rot. Bonds9

About (2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid

(2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid (PubChem CID 10305790) has the molecular formula C36H28Br2O3S2 and a molecular weight of 732.56 g/mol. Its IUPAC name is (2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid
PubChem CID10305790
Molecular FormulaC36H28Br2O3S2
Molecular Weight732.56 g/mol
Exact Mass729.98
IUPAC Name(2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid
SMILESCc1sc2c(Sc3ccccc3)c3ccccc3c(-c3cc(Br)c(O[C@H](CCc4ccccc4)C(=O)O)c(Br)c3)c2c1C
InChIInChI=1S/C36H28Br2O3S2/c1-21-22(2)42-35-31(21)32(26-15-9-10-16-27(26)34(35)43-25-13-7-4-8-14-25)24-19-28(37)33(29(38)20-24)41-30(36(39)40)18-17-23-11-5-3-6-12-23/h3-16,19-20,30H,17-18H2,1-2H3,(H,39,40)/t30-/m1/s1
InChIKeyGJLRVRVXXANSPN-SSEXGKCCSA-N
XLogP11.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.56
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid
CID 57197188
(2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid
CID 10747376
2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid
CID 22665457
(2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid
CID 70197688
2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
CID 18687798
2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid
CID 15870495
methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate
CID 70158528
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid
CID 22462600
(2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid
CID 59214928
methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate
CID 70157499
(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid
CID 142647896
3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide
CID 10142878

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid?
The IUPAC name of (2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid (CID 10305790) is (2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid.
What is the SMILES notation for (2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid?
The canonical SMILES for (2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid is Cc1sc2c(Sc3ccccc3)c3ccccc3c(-c3cc(Br)c(O[C@H](CCc4ccccc4)C(=O)O)c(Br)c3)c2c1C.
What is the InChIKey of (2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid?
The InChIKey is GJLRVRVXXANSPN-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H28Br2O3S2/c1-21-22(2)42-35-31(21)32(26-15-9-10-16-27(26)34(35)43-25-13-7-4-8-14-25)24-19-28(37)33(29(38)20-24)41-30(36(39)40)18-17-23-11-5-3-6-12-23/h3-16,19-20,30H,17-18H2,1-2H3,(H,39,40)/t30-/m1/s1.
What are the key properties of (2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid?
(2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid has a molecular weight of 732.56 g/mol, XLogP of 11.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid is sourced from PubChem (CID 10305790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).