3163412 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 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 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 8 9 10 10 11 11 12 12 13 14 14 16 17 17 18 18 19 19 19 20 21 21 22 23 24 24 25 25 26 23 26 15 20 12 15 30 8 13 9 20 31 8 9 10 15 14 11 27 16 19 13 17 18 16 28 29 21 32 22 33 34 35 36 23 22 37 38 24 25 39 26 40 41 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 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 3.7525 6.3981 6.3981 4.666 4.666 5.5321 6.3981 5.5321 6.3981 7.2641 8.1301 3.8 3.8 7.2641 5.5321 8.1301 2.9061 2.9061 8.9962 5.5321 2 2 4.666 4.5615 3.5834 3.0834 7.2641 7.2641 8.6671 4.666 4.9951 2.9132 2.9132 8.6862 9.5331 9.3062 1.4643 1.4643 5.0223 3.3312 2.4668 1.802 -2.7912 2.2088 -2.7912 -0.7912 0.7088 -0.7912 -1.2912 0.2088 -1.2912 -0.7912 -2.2912 -1.2912 0.7088 -2.2912 0.2088 -2.8259 -0.7566 -1.2912 1.7088 -2.312 -1.2704 2.2088 3.2033 3.4112 2.5452 -1.9112 1.3288 0.5188 -3.4112 0.3988 -3.4458 -0.1366 -1.8282 -1.6012 -0.7543 -2.6241 -0.9583 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 4 4 5 5 7 7 8 9 10 11 12 12 13 14 17 18 21 23 24 25 23 26 12 15 8 13 9 10 15 14 11 16 13 17 18 16 21 22 22 24 25 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 594 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B300040000000000000000000000000012000000030608000000000000081D000001E04100000000C0885D800B2C182C00008AC0325725400830080250A104888192074D80860B2E09591942108609400E8C9871C88C08E08000200000200201000040000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-methyl-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 2021.05.07 N-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-thiophenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-methyl-2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-methyl-2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]thiophene-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-keto-4H-quinoxalin-2-yl)-4-methyl-phenyl]thiophene-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H15N3O2S/c1-12-8-9-14(22-19(24)17-7-4-10-26-17)13(11-12)18-20(25)23-16-6-3-2-5-15(16)21-18/h2-11H,1H3,(H,22,24)(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MTPLAVMIMIGCBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.08849790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H15N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=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 2021.05.07 CC1=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 2021.05.07 98.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.08849790 26 0 0 0 0 0 0 0 1 -1