2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione

C29H21BrClNO5S — CID 67211410

IUPAC2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione
SMILESCOCCOc1ccc(-c2sc(N3C(=O)c4ccccc4C3=O)c(C(=O)c3ccc(Cl)cc3)c2CBr)cc1
InChIInChI=1S/C29H21BrClNO5S/c1-36-14-15-37-20-12-8-18(9-13-20)26-23(16-30)24(25(33)17-6-10-19(31)11-7-17)29(38-26)32-27(34)21-4-2-3-5-22(21)28(32)35/h2-13H,14-16H2,1H3
InChIKeyAWZMUVKPKCOGAP-UHFFFAOYSA-N
MW610.91 g/mol
LogP7.02
Rot. Bonds9

About 2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione

2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione (PubChem CID 67211410) has the molecular formula C29H21BrClNO5S and a molecular weight of 610.91 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione
PubChem CID67211410
Molecular FormulaC29H21BrClNO5S
Molecular Weight610.91 g/mol
Exact Mass609.00
IUPAC Name2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione
SMILESCOCCOc1ccc(-c2sc(N3C(=O)c4ccccc4C3=O)c(C(=O)c3ccc(Cl)cc3)c2CBr)cc1
InChIInChI=1S/C29H21BrClNO5S/c1-36-14-15-37-20-12-8-18(9-13-20)26-23(16-30)24(25(33)17-6-10-19(31)11-7-17)29(38-26)32-27(34)21-4-2-3-5-22(21)28(32)35/h2-13H,14-16H2,1H3
InChIKeyAWZMUVKPKCOGAP-UHFFFAOYSA-N
XLogP7.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.91
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione (CID 67211410) is 2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione is COCCOc1ccc(-c2sc(N3C(=O)c4ccccc4C3=O)c(C(=O)c3ccc(Cl)cc3)c2CBr)cc1.
What is the InChIKey of 2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione?
The InChIKey is AWZMUVKPKCOGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrClNO5S/c1-36-14-15-37-20-12-8-18(9-13-20)26-23(16-30)24(25(33)17-6-10-19(31)11-7-17)29(38-26)32-27(34)21-4-2-3-5-22(21)28(32)35/h2-13H,14-16H2,1H3.
What are the key properties of 2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione?
2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione has a molecular weight of 610.91 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-3-(4-chlorobenzoyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 67211410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).