2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one

C17H12BrNO2S — CID 59543233

IUPAC2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(=O)N(c1ccc3scc(Br)c3c1)C2
InChIInChI=1S/C17H12BrNO2S/c1-21-12-4-2-10-8-19(17(20)13(10)7-12)11-3-5-16-14(6-11)15(18)9-22-16/h2-7,9H,8H2,1H3
InChIKeyIOEDQTCZBJQFGM-UHFFFAOYSA-N
MW374.26 g/mol
LogP4.83
Rot. Bonds2

About 2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one

2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one (PubChem CID 59543233) has the molecular formula C17H12BrNO2S and a molecular weight of 374.26 g/mol. Its IUPAC name is 2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one
PubChem CID59543233
Molecular FormulaC17H12BrNO2S
Molecular Weight374.26 g/mol
Exact Mass372.98
IUPAC Name2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(=O)N(c1ccc3scc(Br)c3c1)C2
InChIInChI=1S/C17H12BrNO2S/c1-21-12-4-2-10-8-19(17(20)13(10)7-12)11-3-5-16-14(6-11)15(18)9-22-16/h2-7,9H,8H2,1H3
InChIKeyIOEDQTCZBJQFGM-UHFFFAOYSA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one?
The IUPAC name of 2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one (CID 59543233) is 2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one?
The canonical SMILES for 2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one is COc1ccc2c(c1)C(=O)N(c1ccc3scc(Br)c3c1)C2.
What is the InChIKey of 2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one?
The InChIKey is IOEDQTCZBJQFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO2S/c1-21-12-4-2-10-8-19(17(20)13(10)7-12)11-3-5-16-14(6-11)15(18)9-22-16/h2-7,9H,8H2,1H3.
What are the key properties of 2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one?
2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one has a molecular weight of 374.26 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 59543233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).