ethyl (4S)-4-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4S)-4-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-4-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-[4-methoxy-3-(1-pyrrolidin-1-iumylmethyl)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-4-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-4-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C20H28N3O3S+ MolecularWeight: 390.51962

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=S)NC1C2=CC(=C(C=C2)OC)C[NH+]3CCCC3)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=S)N[C@H]1C2=CC(=C(C=C2)OC)C[NH+]3CCCC3)C

InChI

InChI=1S/C20H27N3O3S/c1-4-26-19(24)17-13(2)21-20(27)22-18(17)14-7-8-16(25-3)15(11-14)12-23-9-5-6-10-23/h7-8,11,18H,4-6,9-10,12H2,1-3H3,(H2,21,22,27)/p+1/t18-/m0/s1