4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid

C15H11BrO7S — CID 87592781

IUPAC4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1C=O
InChIInChI=1S/C15H11BrO7S/c1-22-9-3-2-7(4-8(9)5-17)13-11(16)12(23-6-10(18)19)14(24-13)15(20)21/h2-5H,6H2,1H3,(H,18,19)(H,20,21)
InChIKeyBVCIPOUATLRNGA-UHFFFAOYSA-N
MW415.22 g/mol
LogP3.16
Rot. Bonds7

About 4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 87592781) has the molecular formula C15H11BrO7S and a molecular weight of 415.22 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid
PubChem CID87592781
Molecular FormulaC15H11BrO7S
Molecular Weight415.22 g/mol
Exact Mass413.94
IUPAC Name4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1C=O
InChIInChI=1S/C15H11BrO7S/c1-22-9-3-2-7(4-8(9)5-17)13-11(16)12(23-6-10(18)19)14(24-13)15(20)21/h2-5H,6H2,1H3,(H,18,19)(H,20,21)
InChIKeyBVCIPOUATLRNGA-UHFFFAOYSA-N
XLogP3.16
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.22
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid (CID 87592781) is 4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid is COc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1C=O.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is BVCIPOUATLRNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO7S/c1-22-9-3-2-7(4-8(9)5-17)13-11(16)12(23-6-10(18)19)14(24-13)15(20)21/h2-5H,6H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 415.22 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 87592781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).