2998182 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 16 16 16 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 28 30 30 31 4 5 7 12 20 25 28 31 29 16 17 13 20 21 14 20 26 27 52 26 29 15 18 14 19 15 32 22 33 34 23 35 36 19 37 38 24 39 40 41 42 43 44 45 46 47 48 49 26 50 51 28 30 29 31 53 54 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 49 50 51 52 53 54 4.5981 9.726 14.1978 4.0981 5.0981 13.226 3.732 8.1424 8.1424 11.726 11.726 5.4641 7.1962 7.1962 6.3301 2.866 3.732 5.4641 6.3301 8.726 8.453 2 2.866 9.4315 10.226 11.226 12.726 13.226 12.726 13.3931 14.3009 6.3301 3.2646 2.4675 3.9441 4.3426 4.9272 6.3301 8.4325 7.8392 1.69 1.4631 2.31 2.556 2.3291 3.176 9.5594 10.0382 9.3037 9.6434 10.3336 11.416 13.2652 14.8378 -0.4807 0.5193 -0.556 0.3853 -1.3468 1.3853 -0.9807 1.324 -0.2855 -1.2128 0.5193 0.0193 1.0193 0.0193 -0.4807 -0.4807 -1.9807 1.0193 1.5193 0.5193 2.2745 -0.9807 -2.4807 2.4807 -0.3468 -0.3468 -1.2128 -0.3468 0.5193 -1.9498 -1.5447 -1.1007 -0.0058 -0.0058 -2.5633 -1.8731 1.3293 2.1393 2.8942 2.3619 -0.4438 -1.2907 -1.5177 -1.9438 -2.7907 -3.0177 1.8741 2.6086 3.0874 -0.5588 -0.9573 -1.7497 -2.5565 -1.8547 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 9 9 10 10 11 11 12 12 13 13 14 18 27 27 28 30 28 31 13 20 14 20 26 27 26 29 15 18 14 19 15 19 28 30 29 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 798 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00060000000000000000000000000016240000030400000000000005801FC00001E04104000000808C5D604B3D1B7CC100AAC0127727470C3D0BD651AB049D83D3874D88868BAE0DD9194218C689002E8C9671800000000040000200000200008000040000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N,1-triethyl-2-[(4-oxo-1H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N,1-triethyl-2-[(4-oxo-1H-thieno[3,2-d]pyrimidin-2-yl)methylthio]-5-benzimidazolesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,<I>N</I>,1-triethyl-2-[(4-oxo-1<I>H</I>-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N,1-triethyl-2-[(4-oxo-1H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N,1-triethyl-2-[(4-oxidanylidene-1H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N,1-triethyl-2-[(4-keto-1H-thieno[3,2-d]pyrimidin-2-yl)methylthio]benzimidazole-5-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N5O3S3/c1-4-24(5-2)31(27,28)13-7-8-16-15(11-13)22-20(25(16)6-3)30-12-17-21-14-9-10-29-18(14)19(26)23-17/h7-11H,4-6,12H2,1-3H3,(H,21,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZLNOUYPAJKOEHH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.09630313 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N5O3S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=C(C=C2)S(=O)(=O)N(CC)CC)N=C1SCC3=NC(=O)C4=C(N3)C=CS4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=C(C=C2)S(=O)(=O)N(CC)CC)N=C1SCC3=NC(=O)C4=C(N3)C=CS4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 159 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.09630313 31 0 0 0 0 0 0 0 1 -1