7-methylsulfanyl-1-phenethyl-pyrrolo[1,2-a]pyrazin-6-amine; propanedioic acid

Systemtic Name: 7-methylsulfanyl-1-phenethyl-pyrrolo[1,2-a]pyrazin-6-amine; propanedioic acid Openeye Name: malonic acid; 7-methylsulfanyl-1-phenethyl-pyrrolo[1,2-a]pyrazin-6-amine CAS Name: 7-(methylthio)-1-phenethyl-6-pyrrolo[1,2-a]pyrazinamine; propanedioic acid IUPAC Name: 7-methylsulfanyl-1-phenethylpyrrolo[1,2-a]pyrazin-6-amine; propanedioic acid Traditional Name: malonic acid; [7-(methylthio)-1-phenethyl-pyrrolo[1,2-a]pyrazin-6-yl]amine Formula: C35H38N6O4S2 MolecularWeight: 670.84402

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(N2C=CN=C(C2=C1)CCC3=CC=CC=C3)N.CSC1=C(N2C=CN=C(C2=C1)CCC3=CC=CC=C3)N.C(C(=O)O)C(=O)O

Isomeric SMILES

CSC1=C(N2C=CN=C(C2=C1)CCC3=CC=CC=C3)N.CSC1=C(N2C=CN=C(C2=C1)CCC3=CC=CC=C3)N.C(C(=O)O)C(=O)O

InChI

InChI=1S/2C16H17N3S.C3H4O4/c2*1-20-15-11-14-13(18-9-10-19(14)16(15)17)8-7-12-5-3-2-4-6-12;4-2(5)1-3(6)7/h2*2-6,9-11H,7-8,17H2,1H3;1H2,(H,4,5)(H,6,7)