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

C15H11NO4S — CID 3949218

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H11NO4S/c17-13(7-10-5-6-21-8-10)20-9-16-14(18)11-3-1-2-4-12(11)15(16)19/h1-6,8H,7,9H2
InChIKeyBYOPGGVWPVWODX-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.09
Rot. Bonds4

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

(1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate (PubChem CID 3949218) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate
PubChem CID3949218
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H11NO4S/c17-13(7-10-5-6-21-8-10)20-9-16-14(18)11-3-1-2-4-12(11)15(16)19/h1-6,8H,7,9H2
InChIKeyBYOPGGVWPVWODX-UHFFFAOYSA-N
XLogP2.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.09
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

CID 778779
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CID 730698
CID 730698
CID 895701
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CID 4365355
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CID 18121940
CID 18121940
CID 53392514
CID 53392514
CID 102533875
CID 102533875
CID 145950931
CID 145950931
CID 726978
CID 726978
CID 21784644
CID 21784644
CID 4535588
CID 4535588
CID 16252964
CID 16252964

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate (CID 3949218) is (1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate is O=C(Cc1ccsc1)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate?
The InChIKey is BYOPGGVWPVWODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-13(7-10-5-6-21-8-10)20-9-16-14(18)11-3-1-2-4-12(11)15(16)19/h1-6,8H,7,9H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate?
(1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate has a molecular weight of 301.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate is sourced from PubChem (CID 3949218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).