methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C28H33N3O5S — CID 67333740

IUPACmethyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCCN(CC)Cc1ccc2cc(COc3cccc4c3CN(C(CCC(=O)OC)C(N)=O)C4=O)sc2c1
InChIInChI=1S/C28H33N3O5S/c1-4-30(5-2)15-18-9-10-19-14-20(37-25(19)13-18)17-36-24-8-6-7-21-22(24)16-31(28(21)34)23(27(29)33)11-12-26(32)35-3/h6-10,13-14,23H,4-5,11-12,15-17H2,1-3H3,(H2,29,33)
InChIKeyIRCAFPVDWZWGRJ-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.09
Rot. Bonds12

About methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 67333740) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID67333740
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Namemethyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCCN(CC)Cc1ccc2cc(COc3cccc4c3CN(C(CCC(=O)OC)C(N)=O)C4=O)sc2c1
InChIInChI=1S/C28H33N3O5S/c1-4-30(5-2)15-18-9-10-19-14-20(37-25(19)13-18)17-36-24-8-6-7-21-22(24)16-31(28(21)34)23(27(29)33)11-12-26(32)35-3/h6-10,13-14,23H,4-5,11-12,15-17H2,1-3H3,(H2,29,33)
InChIKeyIRCAFPVDWZWGRJ-UHFFFAOYSA-N
XLogP4.09
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 67333740) is methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CCN(CC)Cc1ccc2cc(COc3cccc4c3CN(C(CCC(=O)OC)C(N)=O)C4=O)sc2c1.
What is the InChIKey of methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is IRCAFPVDWZWGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-4-30(5-2)15-18-9-10-19-14-20(37-25(19)13-18)17-36-24-8-6-7-21-22(24)16-31(28(21)34)23(27(29)33)11-12-26(32)35-3/h6-10,13-14,23H,4-5,11-12,15-17H2,1-3H3,(H2,29,33).
What are the key properties of methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 523.66 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 67333740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).