53377448 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 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 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 7 7 8 8 9 9 9 10 11 12 12 13 14 14 14 15 15 15 16 18 18 19 20 20 21 21 22 23 23 24 25 26 26 27 27 28 25 28 17 22 11 22 39 13 18 17 19 40 8 14 15 29 10 12 10 11 13 30 16 16 31 17 32 33 34 35 36 37 38 19 20 21 23 41 24 42 25 24 43 44 26 27 45 28 46 47 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 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 3.7525 6.3981 6.3981 5.5321 4.666 4.666 8.9962 8.1301 6.3981 7.2641 6.3981 8.1301 5.5321 9.8622 8.9962 7.2641 5.5321 3.8 3.8 2.9061 2.9061 5.5321 2 2 4.666 4.5615 3.5834 3.0834 9.5331 7.2641 8.6671 10.1722 10.3991 9.5522 8.3762 8.9962 9.6162 7.2641 4.9951 4.666 2.9132 2.9132 1.4643 1.4643 5.0223 3.3312 2.4668 1.802 -2.7912 2.2088 0.7088 -0.7912 -2.7912 -1.2912 -0.7912 -0.7912 -1.2912 0.2088 0.2088 -1.2912 -0.7912 -2.2912 0.7088 -2.2912 -1.2912 -2.2912 -0.7566 -2.8259 1.7088 -1.2704 -2.312 2.2088 3.2033 3.4112 2.5452 -1.6012 -1.9112 0.5188 -1.3282 -0.4812 -0.2543 -2.2912 -2.9112 -2.2912 1.3288 0.3988 -3.4112 -0.1366 -3.4458 -0.9583 -2.6241 3.6182 3.9776 2.4804 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 8 8 9 9 11 12 13 18 18 19 20 21 23 25 26 27 25 28 13 18 17 19 10 12 10 11 16 16 17 19 20 21 23 24 24 26 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 635 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040000000000000000000000000012000000030608000000000000081D000001E04100000000D0885D800B2C182C00008AC0325725400830080250A104888192074D80860B2E09591942108609400E8C9871C88C08E88000200000200201000040000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-isopropyl-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(3-oxo-4H-quinoxalin-2-yl)-4-propan-2-ylphenyl]-2-thiophenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)-4-propan-2-ylphenyl]thiophene-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(3-oxo-4H-quinoxalin-2-yl)-4-propan-2-ylphenyl]thiophene-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(3-oxidanylidene-4H-quinoxalin-2-yl)-4-propan-2-yl-phenyl]thiophene-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-isopropyl-2-(3-keto-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H19N3O2S/c1-13(2)14-9-10-16(24-21(26)19-8-5-11-28-19)15(12-14)20-22(27)25-18-7-4-3-6-17(18)23-20/h3-13H,1-2H3,(H,24,26)(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HWOYIOLMBQSTQS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.11979803 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H19N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.11979803 28 0 0 0 0 0 0 0 1 43