[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate

C22H15BrO6S — CID 16759450

IUPAC[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate
SMILESCOc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4cccs4)C(=O)C3=CO2)cc1
InChIInChI=1S/C22H15BrO6S/c1-22(29-21(26)17-4-3-9-30-17)19(24)15-11-28-16(10-14(15)18(23)20(22)25)12-5-7-13(27-2)8-6-12/h3-11H,1-2H3
InChIKeyBQNNNPNKHRUUJG-UHFFFAOYSA-N
MW487.33 g/mol
LogP4.43
Rot. Bonds4

About [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate

[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate (PubChem CID 16759450) has the molecular formula C22H15BrO6S and a molecular weight of 487.33 g/mol. Its IUPAC name is [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate
PubChem CID16759450
Molecular FormulaC22H15BrO6S
Molecular Weight487.33 g/mol
Exact Mass485.98
IUPAC Name[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate
SMILESCOc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4cccs4)C(=O)C3=CO2)cc1
InChIInChI=1S/C22H15BrO6S/c1-22(29-21(26)17-4-3-9-30-17)19(24)15-11-28-16(10-14(15)18(23)20(22)25)12-5-7-13(27-2)8-6-12/h3-11H,1-2H3
InChIKeyBQNNNPNKHRUUJG-UHFFFAOYSA-N
XLogP4.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate?
The IUPAC name of [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate (CID 16759450) is [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate is COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4cccs4)C(=O)C3=CO2)cc1.
What is the InChIKey of [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate?
The InChIKey is BQNNNPNKHRUUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrO6S/c1-22(29-21(26)17-4-3-9-30-17)19(24)15-11-28-16(10-14(15)18(23)20(22)25)12-5-7-13(27-2)8-6-12/h3-11H,1-2H3.
What are the key properties of [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate?
[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate has a molecular weight of 487.33 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 16759450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).