2DN

[2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}carbamoyl)-5-methoxy-1H-indol-1-yl]acetic acid

Created: 2013-09-25
Last modified:  2014-08-27

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count0
Bond Count47
Aromatic Bond Count15
2D diagram of 2DN
Toggle HydrogenToggle Labels

Chemical Component Summary

Name[2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}carbamoyl)-5-methoxy-1H-indol-1-yl]acetic acid
Systematic Name (OpenEye OEToolkits)2-[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylcarbamoyl]-5-methoxy-indol-1-yl]ethanoic acid
FormulaC16 H15 N5 O7 S2
Molecular Weight453.45
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1nnc(s1)NC(=O)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
SMILESCACTVS3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3sc(NC(C)=O)nn3
SMILESOpenEye OEToolkits1.7.6CC(=O)Nc1nnc(s1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
Canonical SMILESCACTVS3.385 COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3sc(NC(C)=O)nn3
Canonical SMILESOpenEye OEToolkits1.7.6 CC(=O)Nc1nnc(s1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
InChIInChI1.03 InChI=1S/C16H15N5O7S2/c1-8(22)17-15-18-19-16(29-15)30(26,27)20-14(25)12-6-9-5-10(28-2)3-4-11(9)21(12)7-13(23)24/h3-6H,7H2,1-2H3,(H,20,25)(H,23,24)(H,17,18,22)
InChIKeyInChI1.03 VIHSTBSIMXHLDH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 77003888