46390411 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 16 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 2 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 13 14 14 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 28 28 29 16 19 26 29 15 25 8 15 32 9 14 20 25 45 9 12 13 11 12 17 13 18 30 31 15 16 33 34 35 36 37 38 39 40 21 22 23 24 23 41 24 42 43 44 26 27 28 46 29 47 48 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 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 48 7.2622 11.6968 7.2622 9.8602 5.5301 5.5301 10.7263 4.6641 4.6641 2.8641 2.8641 3.7702 3.7702 6.3961 6.3961 7.2622 2 2 8.1282 9.8602 8.1282 8.9942 8.9942 9.8602 10.7263 11.5923 12.5058 13.175 12.675 3.7773 3.7773 5.5301 7.4742 7.8728 1.6879 1.4643 2.3121 2.3121 1.4643 1.6879 7.5913 8.9942 8.9942 10.3972 11.2632 12.6348 13.7916 12.9272 -0.5412 3.9533 -3.5412 2.9588 -3.5412 -1.5412 1.4588 -3.0412 -2.0412 -3.062 -2.0204 -3.5759 -1.5066 -2.0412 -3.0412 -1.5412 -3.5654 -1.5171 -0.0412 0.9588 0.9588 -0.5412 1.4588 -0.0412 2.4588 2.9588 2.552 3.2952 4.1612 -4.1958 -0.8866 -4.1612 -2.1238 -1.4336 -3.0296 -3.8774 -4.1011 -0.9813 -1.205 -2.0528 1.2688 -1.1612 2.0788 -0.3512 1.1488 1.9456 3.2304 4.7276 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 6 8 8 9 10 10 11 14 19 19 20 20 21 22 26 27 28 26 29 8 15 9 14 9 12 13 11 12 13 15 21 22 23 24 23 24 27 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 648 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300060000000000000000000000000012000000030608000000000000081D000001E04100000000C0885D800B2C182C00008AC0325725400830080250A104888191074C8086032E09591942108609400E8C9871880800E88040040001000201008008000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]thiophene-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylthio]phenyl]-2-thiophenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[(6,7-dimethyl-3-oxo-4<I>H</I>-quinoxalin-2-yl)methylsulfanyl]phenyl]thiophene-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]thiophene-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(6,7-dimethyl-3-oxidanylidene-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]thiophene-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(3-keto-6,7-dimethyl-4H-quinoxalin-2-yl)methylthio]phenyl]thiophene-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H19N3O2S2/c1-13-10-17-18(11-14(13)2)25-21(26)19(24-17)12-29-16-7-5-15(6-8-16)23-22(27)20-4-3-9-28-20/h3-11H,12H2,1-2H3,(H,23,27)(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PSZLGSVTULSVGH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.09186920 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H19N3O2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C)N=C(C(=O)N2)CSC3=CC=C(C=C3)NC(=O)C4=CC=CS4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C)N=C(C(=O)N2)CSC3=CC=C(C=C3)NC(=O)C4=CC=CS4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.09186920 29 0 0 0 0 0 0 0 1 -1