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

C32H30O3S — CID 70157499

IUPACmethyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate
SMILESCCc1cc(-c2c3ccccc3cc3sc(C)c(C)c23)ccc1O[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C32H30O3S/c1-5-23-18-25(15-16-27(23)35-28(32(33)34-4)17-22-11-7-6-8-12-22)31-26-14-10-9-13-24(26)19-29-30(31)20(2)21(3)36-29/h6-16,18-19,28H,5,17H2,1-4H3/t28-/m1/s1
InChIKeyLMTATCMASFCHBB-MUUNZHRXSA-N
MW494.66 g/mol
LogP8.06
Rot. Bonds7

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

methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate (PubChem CID 70157499) has the molecular formula C32H30O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate
PubChem CID70157499
Molecular FormulaC32H30O3S
Molecular Weight494.66 g/mol
Exact Mass494.19
IUPAC Namemethyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate
SMILESCCc1cc(-c2c3ccccc3cc3sc(C)c(C)c23)ccc1O[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C32H30O3S/c1-5-23-18-25(15-16-27(23)35-28(32(33)34-4)17-22-11-7-6-8-12-22)31-26-14-10-9-13-24(26)19-29-30(31)20(2)21(3)36-29/h6-16,18-19,28H,5,17H2,1-4H3/t28-/m1/s1
InChIKeyLMTATCMASFCHBB-MUUNZHRXSA-N
XLogP8.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate
CID 70158528
2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid
CID 22665457
methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate
CID 54345881
(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid
CID 142647896
(2R)-2-naphthalen-1-yloxy-3-phenylpropanoic acid
CID 100524327
methyl (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoate
CID 11151915
methyl (2R)-3-(4-hydroxynaphthalen-2-yl)-2-methoxypropanoate
CID 129394628
(2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid
CID 10305790
methyl 2-anthracen-1-yloxypentadecanoate
CID 175607148
methyl 2-anthracen-1-yloxyhexadecanoate
CID 175607188
methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate
CID 10770956
methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 54440153

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate (CID 70157499) is methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate is CCc1cc(-c2c3ccccc3cc3sc(C)c(C)c23)ccc1O[C@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate?
The InChIKey is LMTATCMASFCHBB-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H30O3S/c1-5-23-18-25(15-16-27(23)35-28(32(33)34-4)17-22-11-7-6-8-12-22)31-26-14-10-9-13-24(26)19-29-30(31)20(2)21(3)36-29/h6-16,18-19,28H,5,17H2,1-4H3/t28-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate?
methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate has a molecular weight of 494.66 g/mol, XLogP of 8.06, 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-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate is sourced from PubChem (CID 70157499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).