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NST : Summary

Code

NST

One-letter code

X

Molecule name

3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.0 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid

Formula

C11 H8 N2 O6 S2

Formal charge

0

Molecular weight

328.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1sccc1S(=O)(=O)Nc2cccc([N+]([O-])=O)c2
SMILES CACTVS 3.341 OC(=O)c1sccc1[S](=O)(=O)Nc2cccc(c2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)[N+](=O)[O-])NS(=O)(=O)c2ccsc2C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1sccc1[S](=O)(=O)Nc2cccc(c2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)[N+](=O)[O-])NS(=O)(=O)c2ccsc2C(=O)O

IUPAC InChI

InChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)

IUPAC InChI key

CITCNTPVKZFUAJ-UHFFFAOYSA-N
NST

wwPDB Information

Atom count

29 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-09-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned