ethyl 5-(phenylmethylsulfanyl)-4-propan-2-ylsulfonyl-3-pyrrol-1-yl-thiophene-2-carboxylate

Systemtic Name: ethyl 5-(phenylmethylsulfanyl)-4-propan-2-ylsulfonyl-3-pyrrol-1-yl-thiophene-2-carboxylate Openeye Name: ethyl 5-benzylsulfanyl-4-isopropylsulfonyl-3-pyrrol-1-yl-thiophene-2-carboxylate CAS Name: 5-(phenylmethylthio)-4-propan-2-ylsulfonyl-3-(1-pyrrolyl)-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate Traditional Name: 5-(benzylthio)-4-isopropylsulfonyl-3-pyrrol-1-yl-thiophene-2-carboxylic acid ethyl ester Formula: C21H23NO4S3 MolecularWeight: 449.60662

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)SCC2=CC=CC=C2)S(=O)(=O)C(C)C)N3C=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)SCC2=CC=CC=C2)S(=O)(=O)C(C)C)N3C=CC=C3

InChI

InChI=1S/C21H23NO4S3/c1-4-26-20(23)18-17(22-12-8-9-13-22)19(29(24,25)15(2)3)21(28-18)27-14-16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3