ethyl 2-[1-butyl-4-ethyl-5-(4-methylphenyl)carbothioyl-pyrrol-2-yl]ethanoate

Systemtic Name: ethyl 2-[1-butyl-4-ethyl-5-(4-methylphenyl)carbothioyl-pyrrol-2-yl]ethanoate Openeye Name: ethyl 2-[1-butyl-4-ethyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]acetate CAS Name: 2-[1-butyl-4-ethyl-5-[(4-methylphenyl)-sulfanylidenemethyl]-2-pyrrolyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[1-butyl-4-ethyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]acetate Traditional Name: 2-[1-butyl-4-ethyl-5-(4-methylthiobenzoyl)pyrrol-2-yl]acetic acid ethyl ester Formula: C22H29NO2S MolecularWeight: 371.53616

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=CC(=C1C(=S)C2=CC=C(C=C2)C)CC)CC(=O)OCC

Isomeric SMILES

CCCCN1C(=CC(=C1C(=S)C2=CC=C(C=C2)C)CC)CC(=O)OCC

InChI

InChI=1S/C22H29NO2S/c1-5-8-13-23-19(15-20(24)25-7-3)14-17(6-2)21(23)22(26)18-11-9-16(4)10-12-18/h9-12,14H,5-8,13,15H2,1-4H3