N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

Systemtic Name: N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide Openeye Name: N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide CAS Name: N-[[3-methoxy-4-(1-oxopentylamino)anilino]-sulfanylidenemethyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide IUPAC Name: N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide Traditional Name: N-[[3-methoxy-4-(valerylamino)phenyl]thiocarbamoyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide Formula: C22H25N3O5S MolecularWeight: 443.516

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC3=C(C=C2)OCCO3)OC

Isomeric SMILES

CCCCC(=O)NC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC3=C(C=C2)OCCO3)OC

InChI

InChI=1S/C22H25N3O5S/c1-3-4-5-20(26)24-16-8-7-15(13-18(16)28-2)23-22(31)25-21(27)14-6-9-17-19(12-14)30-11-10-29-17/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,24,26)(H2,23,25,27,31)