S-[2-[(3-azanyl-3-oxidanylidene-propyl)carbamoyl]phenyl] 2,3,4-trimethoxybenzenecarbothioate

Systemtic Name: S-[2-[(3-azanyl-3-oxidanylidene-propyl)carbamoyl]phenyl] 2,3,4-trimethoxybenzenecarbothioate Openeye Name: S-[2-[(3-amino-3-oxo-propyl)carbamoyl]phenyl] 2,3,4-trimethoxybenzenecarbothioate CAS Name: 2,3,4-trimethoxybenzenecarbothioic acid S-[2-[[(3-amino-3-oxopropyl)amino]-oxomethyl]phenyl] ester IUPAC Name: S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2,3,4-trimethoxybenzenecarbothioate Traditional Name: 2,3,4-trimethoxythiobenzoic acid S-[2-[(3-amino-3-keto-propyl)carbamoyl]phenyl] ester Formula: C20H22N2O6S MolecularWeight: 418.46348

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C=C1)C(=O)SC2=CC=CC=C2C(=O)NCCC(=O)N)OC)OC

Isomeric SMILES

COC1=C(C(=C(C=C1)C(=O)SC2=CC=CC=C2C(=O)NCCC(=O)N)OC)OC

InChI

InChI=1S/C20H22N2O6S/c1-26-14-9-8-13(17(27-2)18(14)28-3)20(25)29-15-7-5-4-6-12(15)19(24)22-11-10-16(21)23/h4-9H,10-11H2,1-3H3,(H2,21,23)(H,22,24)