methyl (2R)-4-[4-(benzotriazol-1-ylmethyl)phenyl]carbonylthiomorpholine-2-carboxylate

Systemtic Name: methyl (2R)-4-[4-(benzotriazol-1-ylmethyl)phenyl]carbonylthiomorpholine-2-carboxylate Openeye Name: methyl (2R)-4-[4-(benzotriazol-1-ylmethyl)benzoyl]thiomorpholine-2-carboxylate CAS Name: (2R)-4-[[4-(1-benzotriazolylmethyl)phenyl]-oxomethyl]-2-thiomorpholinecarboxylic acid methyl ester IUPAC Name: methyl (2R)-4-[4-(benzotriazol-1-ylmethyl)benzoyl]thiomorpholine-2-carboxylate Traditional Name: (2R)-4-[4-(benzotriazol-1-ylmethyl)benzoyl]thiomorpholine-2-carboxylic acid methyl ester Formula: C20H20N4O3S MolecularWeight: 396.4628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CN(CCS1)C(=O)C2=CC=C(C=C2)CN3C4=CC=CC=C4N=N3

Isomeric SMILES

COC(=O)[C@H]1CN(CCS1)C(=O)C2=CC=C(C=C2)CN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C20H20N4O3S/c1-27-20(26)18-13-23(10-11-28-18)19(25)15-8-6-14(7-9-15)12-24-17-5-3-2-4-16(17)21-22-24/h2-9,18H,10-13H2,1H3/t18-/m1/s1