methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate

C35H33BrO3S — CID 54345881

IUPACmethyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)Oc1ccc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc1C1CCCC1
InChIInChI=1S/C35H33BrO3S/c1-21-22(2)40-34-31(21)32(26-15-9-10-16-27(26)33(34)36)25-17-18-29(28(20-25)24-13-7-8-14-24)39-30(35(37)38-3)19-23-11-5-4-6-12-23/h4-6,9-12,15-18,20,24,30H,7-8,13-14,19H2,1-3H3/t30-/m1/s1
InChIKeyUCGZTBKHBYBLPZ-SSEXGKCCSA-N
MW613.62 g/mol
LogP9.92
Rot. Bonds7

About methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate

methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate (PubChem CID 54345881) has the molecular formula C35H33BrO3S and a molecular weight of 613.62 g/mol. Its IUPAC name is methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate
PubChem CID54345881
Molecular FormulaC35H33BrO3S
Molecular Weight613.62 g/mol
Exact Mass612.13
IUPAC Namemethyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)Oc1ccc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc1C1CCCC1
InChIInChI=1S/C35H33BrO3S/c1-21-22(2)40-34-31(21)32(26-15-9-10-16-27(26)33(34)36)25-17-18-29(28(20-25)24-13-7-8-14-24)39-30(35(37)38-3)19-23-11-5-4-6-12-23/h4-6,9-12,15-18,20,24,30H,7-8,13-14,19H2,1-3H3/t30-/m1/s1
InChIKeyUCGZTBKHBYBLPZ-SSEXGKCCSA-N
XLogP9.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid
CID 10142887
2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid
CID 22665457
methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate
CID 70157499
methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate
CID 70158528
2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid
CID 57197188
(2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid
CID 10305790
3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide
CID 10142878
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate
CID 10770956
(2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid
CID 70197688
(2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid
CID 138687053
methyl (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoate
CID 11151915

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate (CID 54345881) is methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)Oc1ccc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc1C1CCCC1.
What is the InChIKey of methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate?
The InChIKey is UCGZTBKHBYBLPZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H33BrO3S/c1-21-22(2)40-34-31(21)32(26-15-9-10-16-27(26)33(34)36)25-17-18-29(28(20-25)24-13-7-8-14-24)39-30(35(37)38-3)19-23-11-5-4-6-12-23/h4-6,9-12,15-18,20,24,30H,7-8,13-14,19H2,1-3H3/t30-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate?
methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate has a molecular weight of 613.62 g/mol, XLogP of 9.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate is sourced from PubChem (CID 54345881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).