methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate

C34H34O3S — CID 70158528

IUPACmethyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate
SMILESCCc1cc(-c2c3ccccc3cc3sc(C)c(C)c23)cc(CC)c1O[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C34H34O3S/c1-6-24-18-27(32-28-16-12-11-15-26(28)20-30-31(32)21(3)22(4)38-30)19-25(7-2)33(24)37-29(34(35)36-5)17-23-13-9-8-10-14-23/h8-16,18-20,29H,6-7,17H2,1-5H3/t29-/m1/s1
InChIKeyBQKMCYLZXVULSS-GDLZYMKVSA-N
MW522.71 g/mol
LogP8.63
Rot. Bonds8

About methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate

methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate (PubChem CID 70158528) has the molecular formula C34H34O3S and a molecular weight of 522.71 g/mol. Its IUPAC name is methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate
PubChem CID70158528
Molecular FormulaC34H34O3S
Molecular Weight522.71 g/mol
Exact Mass522.22
IUPAC Namemethyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate
SMILESCCc1cc(-c2c3ccccc3cc3sc(C)c(C)c23)cc(CC)c1O[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C34H34O3S/c1-6-24-18-27(32-28-16-12-11-15-26(28)20-30-31(32)21(3)22(4)38-30)19-25(7-2)33(24)37-29(34(35)36-5)17-23-13-9-8-10-14-23/h8-16,18-20,29H,6-7,17H2,1-5H3/t29-/m1/s1
InChIKeyBQKMCYLZXVULSS-GDLZYMKVSA-N
XLogP8.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate with MolForge

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Related Compounds

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
methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate
CID 54345881
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-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid
CID 10305790
methyl (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoate
CID 11151915
methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate
CID 10770956
methyl (2R)-3-(4-hydroxynaphthalen-2-yl)-2-methoxypropanoate
CID 129394628
methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 54440153
(2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid
CID 70197688
methyl 2-benzyl-3-oxohexanoate
CID 10847297
(2R)-2-naphthalen-1-yloxy-3-phenylpropanoic acid
CID 100524327

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate (CID 70158528) is methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate is CCc1cc(-c2c3ccccc3cc3sc(C)c(C)c23)cc(CC)c1O[C@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate?
The InChIKey is BQKMCYLZXVULSS-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H34O3S/c1-6-24-18-27(32-28-16-12-11-15-26(28)20-30-31(32)21(3)22(4)38-30)19-25(7-2)33(24)37-29(34(35)36-5)17-23-13-9-8-10-14-23/h8-16,18-20,29H,6-7,17H2,1-5H3/t29-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate?
methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate has a molecular weight of 522.71 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate is sourced from PubChem (CID 70158528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).