46449728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 14 15 15 17 18 19 20 20 21 21 22 22 22 23 23 24 24 24 25 25 26 26 27 27 28 29 14 28 16 17 8 12 17 7 16 33 9 19 11 14 30 9 15 13 13 16 18 20 21 22 31 32 34 23 18 35 19 36 24 25 37 26 38 39 40 41 27 42 43 44 45 29 46 29 47 28 48 49 50 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 7 5 11 14 30 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 3.4756 6.1878 11.4461 9.7141 5.316 9.7141 4.4519 8.848 8.848 7.048 4.4558 9.7141 7.9541 3.584 7.9541 6.184 10.5801 7.048 10.5801 3.5917 5.3237 10.5801 2.672 11.4461 3.5955 5.3276 2 2.4967 4.4635 4.4495 9.1035 9.502 5.3136 7.9613 7.9613 6.5123 3.0535 5.8594 10.2701 11.117 10.8901 2.5454 11.7561 11.9831 11.1361 3.0598 5.8657 1.3836 2.2423 4.4659 -1.2254 1.2587 -1.7654 -1.7654 -0.2379 0.2346 0.2654 -1.2654 -0.2654 -0.2446 1.2654 -2.7654 0.2693 -0.2312 -1.8001 0.2587 -1.2654 -1.2862 -0.2654 1.7688 1.7621 -3.2654 0.179 0.2346 2.7687 2.7621 -0.5615 -1.4295 3.2654 -0.3546 -2.6577 -3.348 -0.8579 0.8892 -2.42 -1.5983 1.4608 1.45 -3.8023 -3.5754 -2.7285 0.786 -0.3023 0.5446 0.7715 3.0808 3.07 -0.4944 -1.9949 3.8854 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 7 8 8 9 10 10 11 11 14 15 17 20 21 23 25 26 27 14 28 8 17 9 19 5 9 15 13 13 18 20 21 23 18 19 25 26 27 29 29 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 646 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000012000000030608000000000000081D000001E04100000000C28C5D804B2C183C00008AC0325725400830080250A104888991874C8086032E09591942108608600E8C9871C89C09E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-3-methyl-2-oxo-N-[phenyl(2-thienyl)methyl]quinoxaline-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-3-methyl-2-oxo-N-[phenyl(thiophen-2-yl)methyl]-6-quinoxalinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-3-methyl-2-oxo-<I>N</I>-[phenyl(thiophen-2-yl)methyl]quinoxaline-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-3-methyl-2-oxo-N-[phenyl(thiophen-2-yl)methyl]quinoxaline-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-3-methyl-2-oxidanylidene-N-[phenyl(thiophen-2-yl)methyl]quinoxaline-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-2-keto-3-methyl-N-[phenyl(2-thienyl)methyl]quinoxaline-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21N3O2S/c1-3-26-19-12-11-17(14-18(19)24-15(2)23(26)28)22(27)25-21(20-10-7-13-29-20)16-8-5-4-6-9-16/h4-14,21H,3H2,1-2H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XBFBWZNBDNEDKT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.13544809 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=C(C=C2)C(=O)NC(C3=CC=CC=C3)C4=CC=CS4)N=C(C1=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=C(C=C2)C(=O)NC(C3=CC=CC=C3)C4=CC=CS4)N=C(C1=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.13544809 29 1 0 1 0 0 0 0 1 -1