53058359 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 51 52 53 54 55 56 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 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 13 14 14 14 16 17 17 18 19 20 20 20 21 21 22 23 23 24 24 25 26 26 26 27 27 28 28 29 29 30 30 31 10 25 15 19 7 15 37 11 14 19 12 22 8 10 32 9 33 34 20 35 36 21 12 17 16 15 16 18 23 38 39 40 18 41 42 22 43 44 45 24 46 26 27 28 25 47 48 49 50 51 29 52 30 53 31 54 31 55 56 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 4 8 10 32 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 51 52 53 54 55 56 3.4756 6.1878 11.4461 5.316 9.7141 9.7141 4.4519 4.4558 3.5917 3.584 8.848 8.848 7.048 9.7141 6.184 7.9541 7.9541 7.048 10.5801 3.5955 2.672 10.5801 10.5801 2 2.4967 11.4461 11.4461 10.5801 12.3121 11.4461 12.3121 4.4495 5.0659 4.6701 2.9815 3.3774 5.3136 9.1035 9.502 7.9613 7.9613 6.5123 4.2155 3.5979 2.9755 2.5454 1.3836 2.2423 11.7561 11.9831 11.1361 11.4461 10.0432 12.8491 11.4461 12.8491 -0.227 2.2571 -0.7671 0.7604 -0.7671 1.2329 1.2638 2.2638 2.7671 0.7671 -0.2671 0.7329 0.7537 -1.7671 1.2571 1.2676 -0.8017 -0.2879 -0.2671 3.7671 1.1773 0.7329 -2.2671 0.4368 -0.4312 1.2329 -1.7671 -3.2671 -2.2671 -3.7671 -3.2671 0.6438 2.1537 2.8455 2.8771 2.1853 0.1404 -1.6594 -2.3497 1.8876 -1.4217 -0.6 3.7647 4.3871 3.7695 1.7843 0.504 -0.9966 0.696 1.5429 1.7699 -1.1471 -3.5771 -1.9571 -4.3871 -3.5771 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 5 5 6 6 7 10 11 11 12 13 13 17 19 21 23 23 24 27 28 29 30 10 25 11 19 12 22 8 21 12 17 16 16 18 18 22 24 27 28 25 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 676 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000012000000030608000000000000081D000001E04100000000C28C5D804B2C183C00008AC0325725400830080250A104888991874C8086032E09591942108609600E8C9871C89809E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-3-methyl-2-oxo-N-[1-(2-thienyl)butyl]quinoxaline-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-2-oxo-1-(phenylmethyl)-N-(1-thiophen-2-ylbutyl)-6-quinoxalinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-3-methyl-2-oxo-<I>N</I>-(1-thiophen-2-ylbutyl)quinoxaline-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-3-methyl-2-oxo-N-(1-thiophen-2-ylbutyl)quinoxaline-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-2-oxidanylidene-1-(phenylmethyl)-N-(1-thiophen-2-ylbutyl)quinoxaline-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-2-keto-3-methyl-N-[1-(2-thienyl)butyl]quinoxaline-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H25N3O2S/c1-3-8-20(23-11-7-14-31-23)27-24(29)19-12-13-22-21(15-19)26-17(2)25(30)28(22)16-18-9-5-4-6-10-18/h4-7,9-15,20H,3,8,16H2,1-2H3,(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OABKEYIWSHIPHV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.16674822 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H25N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C1=CC=CS1)NC(=O)C2=CC3=C(C=C2)N(C(=O)C(=N3)C)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C1=CC=CS1)NC(=O)C2=CC3=C(C=C2)N(C(=O)C(=N3)C)CC4=CC=CC=C4 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 2021.05.07 431.16674822 31 1 0 1 0 0 0 0 1 -1