methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate

C27H25NO4S — CID 67992482

IUPACmethyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)CC1CSc2cc(OCc3cccc4c3CN(c3ccc(C)cc3)C4=O)ccc21
InChIInChI=1S/C27H25NO4S/c1-17-6-8-20(9-7-17)28-14-24-18(4-3-5-23(24)27(28)30)15-32-21-10-11-22-19(12-26(29)31-2)16-33-25(22)13-21/h3-11,13,19H,12,14-16H2,1-2H3
InChIKeyXQAZXLNIBYDLGM-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.49
Rot. Bonds6

About methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate

methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate (PubChem CID 67992482) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate
PubChem CID67992482
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Namemethyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)CC1CSc2cc(OCc3cccc4c3CN(c3ccc(C)cc3)C4=O)ccc21
InChIInChI=1S/C27H25NO4S/c1-17-6-8-20(9-7-17)28-14-24-18(4-3-5-23(24)27(28)30)15-32-21-10-11-22-19(12-26(29)31-2)16-33-25(22)13-21/h3-11,13,19H,12,14-16H2,1-2H3
InChIKeyXQAZXLNIBYDLGM-UHFFFAOYSA-N
XLogP5.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate with MolForge

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Related Compounds

2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 57386895
ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 67992449
2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 67992458
2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67992498
ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate
CID 67992544
4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one
CID 67992484
methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 169306921
dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate
CID 158821737
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate
CID 67992519
ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
2-(4-methoxyphenyl)-N-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 152538857
methyl 2-[6-[(6-cyano-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 169306903

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate (CID 67992482) is methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate is COC(=O)CC1CSc2cc(OCc3cccc4c3CN(c3ccc(C)cc3)C4=O)ccc21.
What is the InChIKey of methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate?
The InChIKey is XQAZXLNIBYDLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-17-6-8-20(9-7-17)28-14-24-18(4-3-5-23(24)27(28)30)15-32-21-10-11-22-19(12-26(29)31-2)16-33-25(22)13-21/h3-11,13,19H,12,14-16H2,1-2H3.
What are the key properties of methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate?
methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate has a molecular weight of 459.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 67992482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).