methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate

C40H29Br2NO5S — CID 54440153

IUPACmethyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOC(=O)[C@@H](CCN1C(=O)c2ccccc2C1=O)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIInChI=1S/C40H29Br2NO5S/c1-47-40(46)33(19-20-43-38(44)28-11-5-6-12-29(28)39(43)45)48-37-31(41)22-27(23-32(37)42)25-15-17-26(18-16-25)36-30-13-7-8-14-34(30)49-35(36)21-24-9-3-2-4-10-24/h2-18,22-23,33H,19-21H2,1H3/t33-/m1/s1
InChIKeyWNNKKTWKUKVPPX-MGBGTMOVSA-N
MW795.55 g/mol
LogP9.96
Rot. Bonds10

About methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate

methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 54440153) has the molecular formula C40H29Br2NO5S and a molecular weight of 795.55 g/mol. Its IUPAC name is methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID54440153
Molecular FormulaC40H29Br2NO5S
Molecular Weight795.55 g/mol
Exact Mass793.01
IUPAC Namemethyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOC(=O)[C@@H](CCN1C(=O)c2ccccc2C1=O)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIInChI=1S/C40H29Br2NO5S/c1-47-40(46)33(19-20-43-38(44)28-11-5-6-12-29(28)39(43)45)48-37-31(41)22-27(23-32(37)42)25-15-17-26(18-16-25)36-30-13-7-8-14-34(30)49-35(36)21-24-9-3-2-4-10-24/h2-18,22-23,33H,19-21H2,1H3/t33-/m1/s1
InChIKeyWNNKKTWKUKVPPX-MGBGTMOVSA-N
XLogP9.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.55
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate with MolForge

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Related Compounds

(2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid
CID 10747376
2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid
CID 15870495
methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate
CID 10770956
2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid
CID 10555076
4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol
CID 10553388
(2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid
CID 70197688
2-benzyl-3-(2-benzyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 23525983
2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
CID 18687798
2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid
CID 57197188
4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-phenylphenoxy)methyl]butanamide
CID 15435266
methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate
CID 70157499
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate (CID 54440153) is methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate is COC(=O)[C@@H](CCN1C(=O)c2ccccc2C1=O)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br.
What is the InChIKey of methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is WNNKKTWKUKVPPX-MGBGTMOVSA-N. The full InChI is InChI=1S/C40H29Br2NO5S/c1-47-40(46)33(19-20-43-38(44)28-11-5-6-12-29(28)39(43)45)48-37-31(41)22-27(23-32(37)42)25-15-17-26(18-16-25)36-30-13-7-8-14-34(30)49-35(36)21-24-9-3-2-4-10-24/h2-18,22-23,33H,19-21H2,1H3/t33-/m1/s1.
What are the key properties of methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate?
methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 795.55 g/mol, XLogP of 9.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 54440153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).