PTS

(4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE

Created:1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count29
Chiral Atom Count2
Bond Count30
Aromatic Bond Count5
2D diagram of PTS

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Chemical Component Summary

Name(4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
Systematic Name (OpenEye OEToolkits)(4S,6S)-4-amino-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide
FormulaC8 H12 N2 O4 S3
Molecular Weight296.387
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(c1sc2c(c1)C(N)CC(C)S2(=O)=O)N
SMILESCACTVS3.341C[CH]1C[CH](N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O
SMILESOpenEye OEToolkits1.5.0CC1CC(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N
Canonical SMILESCACTVS3.341 C[C@H]1C[C@H](N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@H]1C[C@@H](c2cc(sc2S1(=O)=O)S(=O)(=O)N)N
InChIInChI1.03 InChI=1S/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6-/m0/s1
InChIKeyInChI1.03 HVURBRAECUMAHY-NJGYIYPDSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL475
PubChem 3074858
ChEMBL CHEMBL475