3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate

C18H15NO5S — CID 32561901

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C18H15NO5S/c1-11(20)14-7-8-15(25-14)18(23)24-10-4-9-19-16(21)12-5-2-3-6-13(12)17(19)22/h2-3,5-8H,4,9-10H2,1H3
InChIKeyUSKODKUZWSEWHP-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.79
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate

3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate (PubChem CID 32561901) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate
PubChem CID32561901
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C18H15NO5S/c1-11(20)14-7-8-15(25-14)18(23)24-10-4-9-19-16(21)12-5-2-3-6-13(12)17(19)22/h2-3,5-8H,4,9-10H2,1H3
InChIKeyUSKODKUZWSEWHP-UHFFFAOYSA-N
XLogP2.79
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate
CID 70418565
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate
CID 46811990
3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55393369
2-(1,3-dioxoisoindol-2-yl)ethyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385390
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
CID 16531504
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate
CID 70417660
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate (CID 32561901) is 3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate is CC(=O)c1ccc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate?
The InChIKey is USKODKUZWSEWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-11(20)14-7-8-15(25-14)18(23)24-10-4-9-19-16(21)12-5-2-3-6-13(12)17(19)22/h2-3,5-8H,4,9-10H2,1H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate?
3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate is sourced from PubChem (CID 32561901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).