2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione

C21H12Br2ClNO3S — CID 142707287

IUPAC2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione
SMILESO=C(Cc1c(N2C(=O)c3ccccc3C2=O)sc(Br)c1CBr)c1ccc(Cl)cc1
InChIInChI=1S/C21H12Br2ClNO3S/c22-10-16-15(9-17(26)11-5-7-12(24)8-6-11)21(29-18(16)23)25-19(27)13-3-1-2-4-14(13)20(25)28/h1-8H,9-10H2
InChIKeyOBIPIXATSRDLFX-UHFFFAOYSA-N
MW553.66 g/mol
LogP6.28
Rot. Bonds5

About 2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione

2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione (PubChem CID 142707287) has the molecular formula C21H12Br2ClNO3S and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione
PubChem CID142707287
Molecular FormulaC21H12Br2ClNO3S
Molecular Weight553.66 g/mol
Exact Mass550.86
IUPAC Name2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione
SMILESO=C(Cc1c(N2C(=O)c3ccccc3C2=O)sc(Br)c1CBr)c1ccc(Cl)cc1
InChIInChI=1S/C21H12Br2ClNO3S/c22-10-16-15(9-17(26)11-5-7-12(24)8-6-11)21(29-18(16)23)25-19(27)13-3-1-2-4-14(13)20(25)28/h1-8H,9-10H2
InChIKeyOBIPIXATSRDLFX-UHFFFAOYSA-N
XLogP6.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione (CID 142707287) is 2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione is O=C(Cc1c(N2C(=O)c3ccccc3C2=O)sc(Br)c1CBr)c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione?
The InChIKey is OBIPIXATSRDLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br2ClNO3S/c22-10-16-15(9-17(26)11-5-7-12(24)8-6-11)21(29-18(16)23)25-19(27)13-3-1-2-4-14(13)20(25)28/h1-8H,9-10H2.
What are the key properties of 2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione?
2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione has a molecular weight of 553.66 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(bromomethyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]thiophen-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 142707287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).