4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid

C14H12BrNO7S2 — CID 23646675

IUPAC4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C14H12BrNO7S2/c1-25(21,22)16-8-4-2-7(3-5-8)12-10(15)11(23-6-9(17)18)13(24-12)14(19)20/h2-5,16H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyCCHCWRCPQOYXJG-UHFFFAOYSA-N
MW450.29 g/mol
LogP2.71
Rot. Bonds7

About 4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid (PubChem CID 23646675) has the molecular formula C14H12BrNO7S2 and a molecular weight of 450.29 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid
PubChem CID23646675
Molecular FormulaC14H12BrNO7S2
Molecular Weight450.29 g/mol
Exact Mass448.92
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C14H12BrNO7S2/c1-25(21,22)16-8-4-2-7(3-5-8)12-10(15)11(23-6-9(17)18)13(24-12)14(19)20/h2-5,16H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyCCHCWRCPQOYXJG-UHFFFAOYSA-N
XLogP2.71
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid (CID 23646675) is 4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid is CS(=O)(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid?
The InChIKey is CCHCWRCPQOYXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO7S2/c1-25(21,22)16-8-4-2-7(3-5-8)12-10(15)11(23-6-9(17)18)13(24-12)14(19)20/h2-5,16H,6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid has a molecular weight of 450.29 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[4-(methanesulfonamido)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 23646675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).