6-{[1-(Benzylsulfonyl)-4-Piperidinyl]Amino}-3-(Carboxymethoxy)Thieno[3,2-B][1]Benzothiophene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C25H26N2O7S3
IUPAC Name 2-[[6-[(1-benzylsulfonyl-4-piperidyl)amino]-2-carboxy-7,8-dihydrothieno[3,2-b]benzothiophen-8-id-3-yl]oxy]acetate
Molecular Mass 562.678 g·mol−1
Heat of Formation -581.4 ± 16.7 kJ·mol−1
Dipole Moment 31.08 ± 1.08 D
Volume 606.12 Å 3
Surface Area 515.24 Å 2
HOMO Energy -7.25 ± 0.55 eV
LUMO Energy -3.18 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(carboxymethyloxy)-6-[[1-(phenylmethylsulfonyl)-4-piperidinyl]amino]-2-thieno[4,5-b]benzothiophenecarboxylic acid
  • 3-(carboxymethyloxy)-6-[[1-(phenylmethylsulfonyl)-4-piperidyl]amino]thieno[4,5-b]benzothiophene-2-carboxylic acid
  • 3-(carboxymethyloxy)-6-[[1-(phenylmethylsulfonyl)piperidin-4-yl]amino]thieno[4,5-b][1]benzothiole-2-carboxylic acid
  • 6-[[1-(benzylsulfonyl)-4-piperidyl]amino]-3-(carboxymethyloxy)thieno[4,5-b]benzothiophene-2-carboxylic acid
  • 6-{[1-(benzylsulfonyl)piperidin-4-yl]amino}-3-(carboxymethoxy)thieno[3,2-b][1]benzothiophene-2-carboxylic acid
InChIKey UEELPALQXUYKFT-UHFFFAOYSA-N
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