4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate

C24H19NO5S — CID 46811990

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C24H19NO5S/c26-21(20-12-7-15-31-20)16-8-1-4-11-19(16)24(29)30-14-6-5-13-25-22(27)17-9-2-3-10-18(17)23(25)28/h1-4,7-12,15H,5-6,13-14H2
InChIKeyIRHJXCBBYHGDCT-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.21
Rot. Bonds8

About 4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate

4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate (PubChem CID 46811990) has the molecular formula C24H19NO5S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate
PubChem CID46811990
Molecular FormulaC24H19NO5S
Molecular Weight433.49 g/mol
Exact Mass433.10
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C24H19NO5S/c26-21(20-12-7-15-31-20)16-8-1-4-11-19(16)24(29)30-14-6-5-13-25-22(27)17-9-2-3-10-18(17)23(25)28/h1-4,7-12,15H,5-6,13-14H2
InChIKeyIRHJXCBBYHGDCT-UHFFFAOYSA-N
XLogP4.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.21
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'}

Analyze 4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate
CID 11960620
1-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonyl)benzoate
CID 68818531
4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
CID 46790903
4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate
CID 16524312
3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate
CID 32561901
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
CID 7808070
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
CID 16531504
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate
CID 55756537
(2-methoxy-2-oxoethyl) 2-(thiophene-2-carbonyl)benzoate
CID 18151557
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 8835489

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate (CID 46811990) is 4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate is O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1C(=O)c1cccs1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate?
The InChIKey is IRHJXCBBYHGDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5S/c26-21(20-12-7-15-31-20)16-8-1-4-11-19(16)24(29)30-14-6-5-13-25-22(27)17-9-2-3-10-18(17)23(25)28/h1-4,7-12,15H,5-6,13-14H2.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate?
4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate has a molecular weight of 433.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate is sourced from PubChem (CID 46811990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).