649767 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 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 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 17 17 17 18 18 18 19 19 19 20 20 21 22 22 22 25 25 25 26 24 49 21 23 15 21 40 23 26 48 24 26 9 10 27 28 11 29 30 12 31 32 12 13 14 15 33 16 34 16 35 18 19 36 37 20 38 39 22 41 42 23 24 25 43 44 45 46 47 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 8.0622 4.5981 9.7942 6.3301 10.6603 7.1962 6.3301 14.7882 14.2045 14.2045 13.2583 13.2583 12.3923 12.3923 11.5263 11.5263 3.732 4.5981 2.866 5.4641 9.7942 2 6.3301 5.4641 8.9282 7.1962 15.249 15.249 14.7419 13.9535 13.9535 14.7419 12.3923 12.3923 10.9893 3.3335 4.1306 4.9966 4.1996 10.6603 3.2646 2.4675 1.69 1.4631 2.31 9.3267 8.5297 7.7331 4.5981 -0.75 -0.75 -1.75 2.25 -0.25 0.75 -0.75 -1.25 -0.4453 -2.0547 -0.75 -1.75 -0.25 -2.25 -0.75 -1.75 0.75 1.25 1.25 0.75 -0.75 0.75 1.25 -0.25 -0.25 -0.25 -1.6647 -0.8353 -0.136 0.1216 -2.6216 -2.364 0.37 -2.87 -2.06 0.2751 0.2751 1.725 1.725 0.37 1.725 1.725 1.2869 0.44 0.2131 0.2249 0.2249 1.06 -1.37 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 11 11 12 13 14 15 20 20 23 26 24 26 12 13 14 15 16 16 23 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 617 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000180000000304000000000000060010000001E04100800000C0885D800B3C082C00208A802255274008210016122100988010064C8082032C09991842008609400C8C8471888800E88000040001000001000008000200000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-indan-5-yl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)thio]-N-(2,3-dihydro-1H-inden-5-yl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-butyl-4-hydroxy-6-oxo-1<I>H</I>-pyrimidin-2-yl)sulfanyl]-<I>N</I>-(2,3-dihydro-1<I>H</I>-inden-5-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-butyl-4-oxidanyl-6-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-butyl-4-hydroxy-6-keto-1H-pyrimidin-2-yl)thio]-N-indan-5-yl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H23N3O3S/c1-2-3-7-15-17(24)21-19(22-18(15)25)26-11-16(23)20-14-9-8-12-5-4-6-13(12)10-14/h8-10H,2-7,11H2,1H3,(H,20,23)(H2,21,22,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NKYHYSLWBVXIHB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.14601278 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H23N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=C(N=C(NC1=O)SCC(=O)NC2=CC3=C(CCC3)C=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=C(N=C(NC1=O)SCC(=O)NC2=CC3=C(CCC3)C=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.14601278 26 0 0 0 0 0 0 0 1 -1