ethyl 2-[[3,4-diaminocarbonyl-5-(phenylcarbonylcarbamothioylamino)-1H-pyrrol-2-yl]sulfanyl]ethanoate

Systemtic Name: ethyl 2-[[3,4-diaminocarbonyl-5-(phenylcarbonylcarbamothioylamino)-1H-pyrrol-2-yl]sulfanyl]ethanoate Openeye Name: ethyl 2-[[5-(benzoylcarbamothioylamino)-3,4-dicarbamoyl-1H-pyrrol-2-yl]sulfanyl]acetate CAS Name: 2-[[5-[[benzamido(sulfanylidene)methyl]amino]-3,4-dicarbamoyl-1H-pyrrol-2-yl]thio]acetic acid ethyl ester IUPAC Name: ethyl 2-[[5-(benzoylcarbamothioylamino)-3,4-dicarbamoyl-1H-pyrrol-2-yl]sulfanyl]acetate Traditional Name: 2-[[5-(benzoylthiocarbamoylamino)-3,4-dicarbamoyl-1H-pyrrol-2-yl]thio]acetic acid ethyl ester Formula: C18H19N5O5S2 MolecularWeight: 449.50396

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CSC1=C(C(=C(N1)NC(=S)NC(=O)C2=CC=CC=C2)C(=O)N)C(=O)N

Isomeric SMILES

CCOC(=O)CSC1=C(C(=C(N1)NC(=S)NC(=O)C2=CC=CC=C2)C(=O)N)C(=O)N

InChI

InChI=1S/C18H19N5O5S2/c1-2-28-10(24)8-30-17-12(14(20)26)11(13(19)25)15(21-17)22-18(29)23-16(27)9-6-4-3-5-7-9/h3-7,21H,2,8H2,1H3,(H2,19,25)(H2,20,26)(H2,22,23,27,29)