53058389 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 6 6 6 7 7 8 8 8 9 10 11 11 12 12 12 13 14 14 15 16 17 17 17 19 19 19 20 20 21 21 22 22 22 23 24 24 25 25 26 27 27 28 28 29 23 29 10 18 7 8 10 9 15 17 18 39 9 11 14 30 31 13 15 16 32 13 16 18 33 20 21 22 34 19 35 36 23 37 38 24 40 25 41 42 43 44 27 26 45 26 46 47 28 48 29 49 50 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 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 2.6663 12.3076 7.0493 10.5756 10.5756 6.1775 9.7095 10.5756 9.7095 11.4416 8.8156 7.9095 8.8156 11.4416 11.4416 7.9095 5.3134 7.0454 4.4455 11.4416 12.3076 12.3076 3.5814 12.3076 13.1736 13.1736 3.4807 2.5033 2 9.965 10.3635 8.8228 8.8228 7.3738 5.7138 4.9167 4.0451 4.8422 6.1751 10.9047 12.3076 12.6176 12.8446 11.9976 12.3076 13.7106 13.7106 3.943 2.2533 1.3832 1.5122 -0.122 2.9021 -0.122 1.878 1.4054 0.378 -1.122 1.378 0.378 -0.1567 1.3988 1.9126 -1.622 1.378 0.3571 1.9088 1.9021 1.4121 -2.6221 -1.122 1.878 1.9154 -3.1221 -1.622 -2.6221 2.9104 3.1221 2.258 -1.0144 -1.7047 -0.7767 2.5326 0.0451 2.3822 2.3853 0.9387 0.9356 0.7854 -2.932 -0.502 1.341 2.188 2.4149 -3.742 -1.312 -2.932 3.3234 3.6894 2.1955 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 7 7 9 10 11 12 12 14 14 20 21 23 24 25 27 28 23 29 7 10 9 15 9 11 13 15 16 13 16 20 21 24 25 27 26 26 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 632 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040000000000000000000000000012000000030608000000000000081D000001E04100000000C08C5D804B2C183C00008AC0325725400830080250A104888991874C8086032E09591942108609600E8C9871C89009E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-3-methyl-2-oxo-N-[2-(2-thienyl)ethyl]quinoxaline-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-2-oxo-1-(phenylmethyl)-N-(2-thiophen-2-ylethyl)-6-quinoxalinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-3-methyl-2-oxo-<I>N</I>-(2-thiophen-2-ylethyl)quinoxaline-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)quinoxaline-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-2-oxidanylidene-1-(phenylmethyl)-N-(2-thiophen-2-ylethyl)quinoxaline-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-2-keto-3-methyl-N-[2-(2-thienyl)ethyl]quinoxaline-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H21N3O2S/c1-16-23(28)26(15-17-6-3-2-4-7-17)21-10-9-18(14-20(21)25-16)22(27)24-12-11-19-8-5-13-29-19/h2-10,13-14H,11-12,15H2,1H3,(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XFCNAZHXUKHSOE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.13544809 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H21N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=C(C=CC(=C2)C(=O)NCCC3=CC=CS3)N(C1=O)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=C(C=CC(=C2)C(=O)NCCC3=CC=CS3)N(C1=O)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.13544809 29 0 0 0 0 0 0 0 1 -1