methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate

C15H11NO4S — CID 54169263

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate
SMILESCOC(=O)C(c1cccs1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H11NO4S/c1-20-15(19)12(11-7-4-8-21-11)16-13(17)9-5-2-3-6-10(9)14(16)18/h2-8,12H,1H3
InChIKeyOTVWIBRFIACWLA-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.26
Rot. Bonds3

About methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate

methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate (PubChem CID 54169263) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate
PubChem CID54169263
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate
SMILESCOC(=O)C(c1cccs1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H11NO4S/c1-20-15(19)12(11-7-4-8-21-11)16-13(17)9-5-2-3-6-10(9)14(16)18/h2-8,12H,1H3
InChIKeyOTVWIBRFIACWLA-UHFFFAOYSA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.26
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 (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
methyl 2-piperazin-1-yl-2-thiophen-2-ylacetate
CID 61347523
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
methyl 2-thiophen-2-ylpropanoate
CID 12819459
methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate
CID 102253584
methyl 2-chloro-2-thiophen-2-ylacetate
CID 60704267
methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate
CID 100964209
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
CID 173396352
methyl 2-methyl-3-thiophen-2-ylbutanoate
CID 177194529
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate (CID 54169263) is methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate is COC(=O)C(c1cccs1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate?
The InChIKey is OTVWIBRFIACWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c1-20-15(19)12(11-7-4-8-21-11)16-13(17)9-5-2-3-6-10(9)14(16)18/h2-8,12H,1H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate?
methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate has a molecular weight of 301.32 g/mol, XLogP of 2.26, 3 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)-2-thiophen-2-ylacetate is sourced from PubChem (CID 54169263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).