9584035 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 16 16 8 7 7 7 7 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 2 2 3 4 4 4 5 5 7 8 8 8 9 9 10 11 11 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 9 12 19 23 13 6 7 13 6 12 20 10 12 13 10 11 24 14 15 16 25 17 26 18 27 18 28 29 20 21 30 22 31 23 32 33 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 7 -1 4 20 19 30 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 8.859 2.6691 7.0468 6.1808 7.0468 6.1808 5.3147 7.9128 9.4426 8.859 10.4426 7.9128 7.0468 10.9426 10.9426 11.9426 11.9426 12.4426 3.5827 4.4487 3.4782 2.5 2 9.0516 10.6326 10.6326 12.2526 12.2526 13.0626 4.4487 3.9389 2.2478 1.3834 -1.406 -0.008 1.3988 -0.1012 -1.6012 -1.1012 0.3988 -0.1012 -0.6012 0.2035 -0.6012 -1.1012 0.3988 -1.4672 0.2648 -1.4672 0.2648 -0.6012 0.3988 -0.1012 1.3933 1.6012 0.7352 0.7928 -2.0042 0.8017 -2.0042 0.8017 -0.6012 -0.7212 1.8082 2.1676 0.6704 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 5 8 8 8 9 11 11 14 15 16 17 19 21 22 9 12 19 23 6 13 6 12 10 12 13 10 14 15 16 17 18 18 21 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 506 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371C07BA00060000000000000000000000000012240000030400000000000004001F000001E04080000000C00C5D804B08180000008AE02317350009300806408105A88192044D80820BAA0D59180218060880028C9C71888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenyl-3-[(E)-2-thienylmethyleneamino]thieno[2,3-d]triazin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]-4-thieno[2,3-d]triazinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenyl-3-[(<I>E</I>)-thiophen-2-ylmethylideneamino]thieno[2,3-d]triazin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thieno[2,3-d]triazin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thieno[2,3-d][1,2,3]triazin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenyl-3-[(E)-2-thenylideneamino]thieno[2,3-d]triazin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H10N4OS2/c21-16-13-9-14(11-5-2-1-3-6-11)23-15(13)18-19-20(16)17-10-12-7-4-8-22-12/h1-10H/b17-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DGIPRKCDMBKHGY-LICLKQGHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.02960330 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H10N4OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC3=C(S2)N=NN(C3=O)N=CC4=CC=CS4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC3=C(S2)N=NN(C3=O)/N=C/C4=CC=CS4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.02960330 23 0 0 0 1 1 0 0 1 -1