2320547 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 17 16 8 8 8 7 7 7 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 2 2 2 2 3 6 6 6 7 7 8 8 9 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 23 25 26 26 26 23 4 5 24 26 21 11 12 18 22 24 24 25 10 11 13 14 12 15 16 17 27 28 29 30 31 32 19 33 21 34 20 35 36 37 38 20 39 40 22 23 25 41 42 43 44 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 11 6 9 16 34 21 2 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 7.7619 9.7619 6.2619 10.6279 8.8958 4.6783 8.2619 9.7619 4.6783 3.732 5.2619 3.732 5.4883 4.3709 2.866 6.2619 2.866 4.9889 2 2 6.7619 7.7619 8.2619 9.2619 9.2619 10.2619 5.8519 5.9905 5.1248 4.9609 4.1803 3.7809 2.866 6.5719 2.866 4.3996 5.1815 5.5783 1.4631 1.4631 9.5719 10.7988 10.5719 9.7249 -1.7204 1.7436 0.8776 1.2436 2.2436 -1.6592 0.8776 0.0116 -0.0497 -0.3544 -0.8544 -1.3544 0.5367 0.9019 0.1456 -0.8544 -1.8544 -2.6097 -0.3544 -1.3544 0.0116 0.0116 -0.8544 0.8776 -0.8544 2.6097 0.0345 0.9003 1.0389 1.0925 1.4919 0.7113 0.7656 -1.3914 -2.4744 -2.8023 -3.199 -2.4171 -0.0444 -1.6644 -1.3914 2.2997 3.1466 2.9197 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 10 12 15 17 19 22 23 22 24 24 25 12 15 17 19 20 20 23 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 701 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004400000000000000000000000001600000003C400000000000005801C000001E06000000000E0EC19E24BFD09708100AA803B47764708AD0297707A009D821A866D88828B2C1DDF1C42508688002C8CD671480C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-1-(5-chloro-2-methylsulfonyl-pyrimidin-4-yl)-2-(1,3,3-trimethylindolin-2-ylidene)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-1-(5-chloro-2-methylsulfonyl-4-pyrimidinyl)-2-(1,3,3-trimethyl-2-indolylidene)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>)-1-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-1-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-1-(5-chloranyl-2-methylsulfonyl-pyrimidin-4-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-1-(5-chloro-2-mesyl-pyrimidin-4-yl)-2-(1,3,3-trimethylindolin-2-ylidene)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18ClN3O3S/c1-18(2)11-7-5-6-8-13(11)22(3)15(18)9-14(23)16-12(19)10-20-17(21-16)26(4,24)25/h5-10H,1-4H3/b15-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SMUCIPZRAXPYHT-OQLLNIDSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.0757403 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18ClN3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2=CC=CC=C2N(C1=CC(=O)C3=NC(=NC=C3Cl)S(=O)(=O)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC\1(C2=CC=CC=C2N(/C1=C/C(=O)C3=NC(=NC=C3Cl)S(=O)(=O)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.0757403 26 0 0 0 1 1 0 0 1 -1