2983935 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 17 16 16 8 8 7 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 19 20 20 20 21 22 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 22 15 17 23 25 18 19 17 19 40 18 20 41 21 23 23 24 11 12 32 33 13 34 35 14 36 37 15 16 15 38 39 17 18 21 42 43 44 22 24 47 26 45 46 27 28 29 48 30 49 31 50 31 51 52 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 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 7.7619 4.6783 9.7619 5.9674 6.2619 6.2619 4.3211 8.2619 9.7619 2 2.866 2 3.732 2.866 3.732 4.6783 5.2619 4.9889 6.7619 4.6318 7.7619 8.2619 9.2619 9.2619 10.7619 11.2619 10.7619 12.2619 11.2619 12.7619 12.2619 1.788 1.3894 3.2646 2.4675 1.3894 1.788 2.4675 3.2646 6.5719 3.7144 5.2211 4.8244 4.0424 10.6542 11.3445 9.5719 10.1419 12.5719 10.9519 13.3819 12.5719 -3.0311 -1.2377 0.433 1.5285 -2.1651 -0.433 2.0665 -0.433 -1.299 0.067 0.567 -0.933 0.067 -1.433 -0.933 0.3717 -0.433 1.3222 -1.299 3.0171 -1.299 -2.1651 -0.433 -2.1651 0.433 1.299 2.1651 1.299 3.0311 2.1651 3.0311 0.6496 -0.0407 1.0419 1.0419 -0.8254 -1.5156 -1.908 -1.908 0.1039 1.9387 2.8244 3.6064 3.2097 -0.1776 0.221 -2.702 2.1651 0.7621 3.568 2.1651 3.568 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 9 13 13 16 21 22 26 26 27 28 29 30 15 17 21 23 23 24 15 16 17 22 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 637 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0006400000000000000000000000001200000003C608000000000004801F000001E06100000000C0AC5DE24BF9196C81008AC033577740083D0A9770DB909D8B1A846D88868BAE0DDF1D42588688602E8CD671C88C08E80000000000000000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzylsulfanyl-5-chloro-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]pyrimidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(phenylmethylthio)-4-pyrimidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzylsulfanyl-5-chloro-<I>N</I>-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrimidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzylsulfanyl-5-chloro-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrimidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloranyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(phenylmethylsulfanyl)pyrimidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzylthio)-5-chloro-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]pyrimidine-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21ClN4O2S2/c1-24-19(28)17-14-9-5-6-10-16(14)31-21(17)27-20(29)18-15(23)11-25-22(26-18)30-12-13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,24,28)(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KPCICXTWJGTEAS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.0794460 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21ClN4O2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=NC(=NC=C3Cl)SCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=NC(=NC=C3Cl)SCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.0794460 31 0 0 0 0 0 0 0 1 -1