45698664 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 16 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 12 14 14 15 15 16 16 17 18 19 19 21 21 22 22 23 24 24 24 20 24 8 18 13 18 9 10 26 9 13 20 23 9 12 25 11 14 13 15 27 28 29 16 30 17 31 17 32 33 19 20 21 22 34 23 35 36 37 38 39 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 8 2 9 12 25 3 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 9.8622 7.2641 4.666 8.1301 4.666 5.5321 10.7282 6.3981 5.5321 3.8 3.8 6.3981 4.666 2.9061 2.9061 2 2 8.1301 8.9962 9.8622 8.9962 9.8622 10.7282 10.7282 6.3981 4.666 5.7781 6.3981 7.0181 2.9132 2.9132 1.4643 1.4643 8.4592 9.8622 11.2651 10.4182 11.2651 11.0382 -1.75 -0.25 2.25 -1.75 -0.75 0.75 -0.25 -0.75 -0.25 -0.25 0.75 -1.75 1.25 -0.7847 1.2847 -0.2708 0.7708 -0.75 -0.25 -0.75 0.75 1.25 0.75 -2.25 -0.13 -1.37 -1.75 -2.37 -1.75 -1.4046 1.9046 -0.5829 1.0829 1.06 1.87 1.06 -2.7869 -2.56 -1.7131 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 10 10 11 11 14 15 16 19 19 21 22 9 10 9 13 20 23 12 11 14 13 15 16 17 17 20 21 22 23 0 Compound Canonicalized 5 2010.05.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B30004000000000000000000000000000000000003C408000000000000081C000001E04100000000C1CE1DA06BFC992C81408A80237F77C0482D021750A3009D831386CD80A26FAE0FD9987318866D001D8E9C79899028E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-oxo-1H-quinazolin-2-yl)ethyl 2-methylsulfanylpyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylthio)-3-pyridinecarboxylic acid 1-(4-oxo-1H-quinazolin-2-yl)ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-oxo-1<I>H</I>-quinazolin-2-yl)ethyl 2-methylsulfanylpyridine-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-oxo-1H-quinazolin-2-yl)ethyl 2-methylsulfanylpyridine-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-oxidanylidene-1H-quinazolin-2-yl)ethyl 2-methylsulfanylpyridine-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylthio)nicotinic acid 1-(4-keto-1H-quinazolin-2-yl)ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H15N3O3S/c1-10(23-17(22)12-7-5-9-18-16(12)24-2)14-19-13-8-4-3-6-11(13)15(21)20-14/h3-10H,1-2H3,(H,19,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DPCAAYSHVZLBMK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.08341252 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H15N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=NC(=O)C2=CC=CC=C2N1)OC(=O)C3=C(N=CC=C3)SC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=NC(=O)C2=CC=CC=C2N1)OC(=O)C3=C(N=CC=C3)SC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.08341252 24 1 0 1 0 0 0 0 1 -1