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

Systemtic Name: methyl 2-[[3,4-diaminocarbonyl-5-(phenylcarbonylcarbamothioylamino)-1H-pyrrol-2-yl]sulfanyl]ethanoate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C17H17N5O5S2 MolecularWeight: 435.47738

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H17N5O5S2/c1-27-9(23)7-29-16-11(13(19)25)10(12(18)24)14(20-16)21-17(28)22-15(26)8-5-3-2-4-6-8/h2-6,20H,7H2,1H3,(H2,18,24)(H2,19,25)(H2,21,22,26,28)