1D5

(4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenyl)acetic acid

Created: 2012-12-11
Last modified:  2014-03-19

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count1
Bond Count47
Aromatic Bond Count16
2D diagram of 1D5
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Chemical Component Summary

Name(4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenyl)acetic acid
Systematic Name (OpenEye OEToolkits)2-[4-[(2R)-2-(4-bromanylthiophen-2-yl)-3-(5-chloranylthiophen-2-yl)carbonyl-4-oxidanyl-5-oxidanylidene-2H-pyrrol-1-yl]phenyl]ethanoic acid
FormulaC21 H13 Br Cl N O5 S2
Molecular Weight538.819
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3scc(Br)c3)c4sc(Cl)cc4
SMILESCACTVS3.370OC(=O)Cc1ccc(cc1)N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4sc(Cl)cc4
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1CC(=O)O)N2C(C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc(cs4)Br
Canonical SMILESCACTVS3.370 OC(=O)Cc1ccc(cc1)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4sc(Cl)cc4
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(ccc1CC(=O)O)N2[C@H](C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc(cs4)Br
InChIInChI1.03 InChI=1S/C21H13BrClNO5S2/c22-11-8-14(30-9-11)18-17(19(27)13-5-6-15(23)31-13)20(28)21(29)24(18)12-3-1-10(2-4-12)7-16(25)26/h1-6,8-9,18,28H,7H2,(H,25,26)/t18-/m0/s1
InChIKeyInChI1.03 ZEPDKZCYASACCD-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 73254841