methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate

C17H15NO4S — CID 102253584

IUPACmethyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C(Cc1cccs1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H15NO4S/c1-22-17(21)11(9-12-5-4-8-23-12)10-18-15(19)13-6-2-3-7-14(13)16(18)20/h2-8,11H,9-10H2,1H3
InChIKeyBHWFYWHDSPNCNI-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.38
Rot. Bonds5

About methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate

methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate (PubChem CID 102253584) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate
PubChem CID102253584
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Namemethyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C(Cc1cccs1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H15NO4S/c1-22-17(21)11(9-12-5-4-8-23-12)10-18-15(19)13-6-2-3-7-14(13)16(18)20/h2-8,11H,9-10H2,1H3
InChIKeyBHWFYWHDSPNCNI-UHFFFAOYSA-N
XLogP2.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
CID 102459242
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate
CID 158347877
methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate
CID 54169263
methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate
CID 167019726
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
2-(10-thiophen-2-yldecyl)isoindole-1,3-dione
CID 22115174
methyl (3R)-3-amino-4-thiophen-2-ylbutanoate
CID 141263920
2-(4-methylphenoxy)-3-thiophen-2-ylpropanamide
CID 135281307
2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
CID 7960051
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8944452
2-(1,3-dioxoisoindol-2-yl)-N-methyl-N-(2-thiophen-2-ylethyl)acetamide
CID 110733447

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate (CID 102253584) is methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate is COC(=O)C(Cc1cccs1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate?
The InChIKey is BHWFYWHDSPNCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-22-17(21)11(9-12-5-4-8-23-12)10-18-15(19)13-6-2-3-7-14(13)16(18)20/h2-8,11H,9-10H2,1H3.
What are the key properties of methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate?
methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate has a molecular weight of 329.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 102253584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).