3-[4-chloranyl-1-oxidanylidene-7-(3-phenylpropanoylamino)isochromen-3-yl]oxypropyl carbamimidothioate

Systemtic Name: 3-[4-chloranyl-1-oxidanylidene-7-(3-phenylpropanoylamino)isochromen-3-yl]oxypropyl carbamimidothioate Openeye Name: N-[3-(3-carbamimidoylsulfanylpropoxy)-4-chloro-1-oxo-isochromen-7-yl]-3-phenyl-propanamide CAS Name: carbamimidothioic acid 3-[[4-chloro-1-oxo-7-[(1-oxo-3-phenylpropyl)amino]-2-benzopyran-3-yl]oxy]propyl ester IUPAC Name: 3-[4-chloro-1-oxo-7-(3-phenylpropanoylamino)isochromen-3-yl]oxypropyl carbamimidothioate Traditional Name: N-[3-[3-(amidinothio)propoxy]-4-chloro-1-keto-isochromen-7-yl]-3-phenyl-propionamide Formula: C22H22ClN3O4S MolecularWeight: 459.94578

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC(=O)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCCSC(=N)N)Cl

Isomeric SMILES

C1=CC=C(C=C1)CCC(=O)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCCSC(=N)N)Cl

InChI

InChI=1S/C22H22ClN3O4S/c23-19-16-9-8-15(26-18(27)10-7-14-5-2-1-3-6-14)13-17(16)20(28)30-21(19)29-11-4-12-31-22(24)25/h1-3,5-6,8-9,13H,4,7,10-12H2,(H3,24,25)(H,26,27)