2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate

C15H11NO4S — CID 730698

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cccs1
InChIInChI=1S/C15H11NO4S/c17-13-10-4-1-2-5-11(10)14(18)16(13)7-8-20-15(19)12-6-3-9-21-12/h1-6,9H,7-8H2
InChIKeyTZDQVHLIIZAVBC-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.20
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate (PubChem CID 730698) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate
PubChem CID730698
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cccs1
InChIInChI=1S/C15H11NO4S/c17-13-10-4-1-2-5-11(10)14(18)16(13)7-8-20-15(19)12-6-3-9-21-12/h1-6,9H,7-8H2
InChIKeyTZDQVHLIIZAVBC-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate (CID 730698) is 2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccs1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate?
The InChIKey is TZDQVHLIIZAVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-13-10-4-1-2-5-11(10)14(18)16(13)7-8-20-15(19)12-6-3-9-21-12/h1-6,9H,7-8H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate has a molecular weight of 301.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl thiophene-2-carboxylate is sourced from PubChem (CID 730698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).