3-[7-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-4-chloranyl-1-oxidanylidene-isochromen-3-yl]oxypropyl carbamimidothioate

Systemtic Name: 3-[7-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-4-chloranyl-1-oxidanylidene-isochromen-3-yl]oxypropyl carbamimidothioate Openeye Name: (2R)-2-amino-N-[3-(3-carbamimidoylsulfanylpropoxy)-4-chloro-1-oxo-isochromen-7-yl]-3-phenyl-propanamide CAS Name: carbamimidothioic acid 3-[[7-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-4-chloro-1-oxo-2-benzopyran-3-yl]oxy]propyl ester IUPAC Name: 3-[7-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-chloro-1-oxoisochromen-3-yl]oxypropyl carbamimidothioate Traditional Name: (2R)-N-[3-[3-(amidinothio)propoxy]-4-chloro-1-keto-isochromen-7-yl]-2-amino-3-phenyl-propionamide Formula: C22H23ClN4O4S MolecularWeight: 474.96042

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C1=CC=C(C=C1)C[C@H](C(=O)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCCSC(=N)N)Cl)N

InChI

InChI=1S/C22H23ClN4O4S/c23-18-15-8-7-14(27-19(28)17(24)11-13-5-2-1-3-6-13)12-16(15)20(29)31-21(18)30-9-4-10-32-22(25)26/h1-3,5-8,12,17H,4,9-11,24H2,(H3,25,26)(H,27,28)/t17-/m1/s1