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694 : Summary

Code

694

One-letter code

X

Molecule name

4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.0 4-bromo-3-(carboxymethyloxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid

Formula

C13 H9 Br O6 S

Formal charge

0

Molecular weight

373.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c2sc(c1ccc(O)cc1)c(Br)c2OCC(=O)O
SMILES CACTVS 3.341 OC(=O)COc1c(Br)c(sc1C(O)=O)c2ccc(O)cc2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(c(c(s2)C(=O)O)OCC(=O)O)Br)O
Canonical SMILES CACTVS 3.341 OC(=O)COc1c(Br)c(sc1C(O)=O)c2ccc(O)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(c(c(s2)C(=O)O)OCC(=O)O)Br)O

IUPAC InChI

InChI=1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)

IUPAC InChI key

QZWUMLLRAVGBHC-UHFFFAOYSA-N
694

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned