WKW

2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid

Created: 2023-05-15
Last modified:  2023-06-14

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count51
Aromatic Bond Count10
2D diagram of WKW
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Chemical Component Summary

Name2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethyl-thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
FormulaC19 H21 N3 O4 S
Molecular Weight387.453
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(Nc1sc(C)c(C)c1c1nc(no1)C1CC1)C=1CCCCC=1C(=O)O
SMILESCACTVS3.385Cc1sc(NC(=O)C2=C(CCCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
SMILESOpenEye OEToolkits2.0.7Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCCC4)C(=O)O)C
Canonical SMILESCACTVS3.385 Cc1sc(NC(=O)C2=C(CCCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCCC4)C(=O)O)C
InChIInChI1.06 InChI=1S/C19H21N3O4S/c1-9-10(2)27-18(14(9)17-20-15(22-26-17)11-7-8-11)21-16(23)12-5-3-4-6-13(12)19(24)25/h11H,3-8H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyInChI1.06 BKGWWAQQJDRZSV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3979971
PubChem 73442654
ChEMBL CHEMBL3979971