WJH

4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid

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

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count54
Aromatic Bond Count10
2D diagram of WJH
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Chemical Component Summary

Name4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2~{H}-pyran-5-carboxylic acid
FormulaC20 H21 N3 O5 S
Molecular Weight415.463
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C=1COCCC=1C(=O)Nc1sc2CCCCc2c1c1nc(no1)C1CC1
SMILESCACTVS3.385OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5
SMILESOpenEye OEToolkits2.0.7C1CCc2c(c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c4nc(no4)C5CC5)C1
Canonical SMILESCACTVS3.385 OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5
Canonical SMILESOpenEye OEToolkits2.0.7 C1CCc2c(c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c4nc(no4)C5CC5)C1
InChIInChI1.06 InChI=1S/C20H21N3O5S/c24-17(11-7-8-27-9-13(11)20(25)26)22-19-15(12-3-1-2-4-14(12)29-19)18-21-16(23-28-18)10-5-6-10/h10H,1-9H2,(H,22,24)(H,25,26)
InChIKeyInChI1.06 SDROMBPMGRXOSJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 118158558