70336334 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 16 8 8 8 7 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 23 23 24 24 25 25 25 26 27 28 28 29 30 30 31 32 33 33 34 34 35 32 35 9 16 17 29 22 11 14 12 15 22 24 45 27 52 53 10 11 36 13 37 38 12 17 16 39 15 20 18 40 23 19 41 21 22 21 42 43 28 44 26 27 26 30 32 46 31 29 47 49 31 48 50 33 34 51 35 54 55 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 9 2 10 11 36 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 2.0689 11.6398 10.8308 5.4679 8.9942 8.9942 4.5961 2.8602 10.7263 10.8308 9.8602 9.8602 11.8089 8.1282 8.1282 12.3089 10.7263 7.2342 6.3282 7.2342 6.3282 5.4641 11.6398 3.732 2.8718 3.7359 2.8641 12.3089 11.8089 2.0038 2 2.8757 3.6869 3.3816 2.3816 10.2063 10.766 10.2108 12.0611 12.9255 7.2414 7.2414 5.7924 11.7687 4.5937 4.274 12.9255 1.4681 12.0611 1.4619 4.2758 2.3221 3.396 3.7479 2.0191 -2.6888 2.0295 -0.5583 -0.5879 2.4362 0.4362 0.9087 1.9021 2.4362 3.4308 1.9362 0.9362 3.6387 1.9362 0.9362 2.7726 0.4362 0.4016 0.9154 2.4709 1.957 0.4121 0.843 0.4054 -1.0979 -0.5946 0.9021 0.0998 -0.7662 -0.6013 0.3987 -2.0979 -2.6826 -3.6348 -3.6387 2.7739 4.0474 3.4308 4.2051 2.7078 -0.2184 3.0908 2.2691 1.4494 1.5287 -0.9025 0.1646 -0.9133 -1.3326 0.7067 -2.4887 2.21 2.2141 -4.135 -4.1417 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 5 6 6 9 11 14 14 15 17 18 19 20 23 24 24 25 25 27 28 30 32 33 34 32 35 17 29 11 14 12 15 11 12 15 20 18 23 19 21 21 28 26 27 26 30 31 29 31 33 34 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 784 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07BB0004000000000000000000000000001224400003C6080000000000000B1FE00001E04100000000C1CA5DE02B0C5B2C81448AC03AD72D4048388A4273A30489839B67CD80E66FAE4B5BB9739A8E6D411F8E9C7DED9A39E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-amino-5-(2-thienyl)phenyl]-2-(2,3-dihydrofuran-2-yl)-3-(2-furyl)quinoxaline-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-amino-5-thiophen-2-ylphenyl)-2-(2,3-dihydrofuran-2-yl)-3-(2-furanyl)-6-quinoxalinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-amino-5-thiophen-2-ylphenyl)-2-(2,3-dihydrofuran-2-yl)-3-(furan-2-yl)quinoxaline-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-amino-5-thiophen-2-ylphenyl)-2-(2,3-dihydrofuran-2-yl)-3-(furan-2-yl)quinoxaline-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-azanyl-5-thiophen-2-yl-phenyl)-2-(2,3-dihydrofuran-2-yl)-3-(furan-2-yl)quinoxaline-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-amino-5-(2-thienyl)phenyl]-2-(2,3-dihydrofuran-2-yl)-3-(2-furyl)quinoxaline-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H20N4O3S/c28-18-9-7-16(24-6-3-13-35-24)14-20(18)31-27(32)17-8-10-19-21(15-17)30-26(23-5-2-12-34-23)25(29-19)22-4-1-11-33-22/h1-3,5-15,22H,4,28H2,(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NOTOOYZMFRYUKC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.12561169 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H20N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=COC1C2=NC3=C(C=C(C=C3)C(=O)NC4=C(C=CC(=C4)C5=CC=CS5)N)N=C2C6=CC=CO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=COC1C2=NC3=C(C=C(C=C3)C(=O)NC4=C(C=CC(=C4)C5=CC=CS5)N)N=C2C6=CC=CO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.12561169 35 1 0 1 0 0 0 0 1 -1