31535471 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 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 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 21 22 23 25 25 25 26 26 26 12 19 10 24 25 24 8 10 12 12 13 19 23 9 27 28 14 29 30 11 13 15 16 31 32 33 17 34 18 35 18 36 37 20 22 38 22 23 24 39 40 26 41 42 43 44 45 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 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 6.3981 4.666 7.2641 5.5321 5.5321 4.666 5.5321 6.3981 6.3981 4.666 3.8 5.5321 3.8 7.2641 2.9061 2.9061 2 2 6.3981 7.2641 6.3981 7.2641 5.5321 6.3981 7.2641 8.1301 7.0087 6.6101 5.7875 6.186 6.9541 7.801 7.5741 2.9132 2.9132 1.4643 1.4643 7.801 7.801 4.9951 7.0521 6.6535 8.4401 8.6671 7.8201 -1.25 -4.25 3.25 3.25 -2.75 -1.25 0.25 -3.25 -4.25 -3.25 -2.75 -1.75 -1.75 -4.75 -3.2847 -1.2153 -2.7708 -1.7292 -0.25 0.25 1.75 1.25 1.25 2.75 4.25 4.75 -3.3577 -2.6674 -4.1423 -4.8326 -5.2869 -5.06 -4.2131 -3.9046 -0.5954 -3.0829 -1.4171 -0.06 1.56 1.56 4.8326 4.1423 4.2131 5.06 5.2869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 10 11 11 13 15 16 17 19 20 21 21 10 12 12 13 19 23 11 13 15 16 17 18 18 20 22 22 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 554 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003C408000000000000081C000001E04000000000C08E1DA063FC993081408A80235F77C0082D021750A3009D839386CD80826FAE0FD9986318866C601C8E9C79899028E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-(4-oxo-3-propyl-quinazolin-2-yl)sulfanylpyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(4-oxo-3-propyl-2-quinazolinyl)thio]-3-pyridinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-(4-oxo-3-propylquinazolin-2-yl)sulfanylpyridine-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-(4-oxo-3-propylquinazolin-2-yl)sulfanylpyridine-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-(4-oxidanylidene-3-propyl-quinazolin-2-yl)sulfanylpyridine-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(4-keto-3-propyl-quinazolin-2-yl)thio]nicotinic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H19N3O3S/c1-3-11-22-17(23)14-7-5-6-8-15(14)21-19(22)26-16-10-9-13(12-20-16)18(24)25-4-2/h5-10,12H,3-4,11H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IDESWHLMFTZANJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.11471265 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H19N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN1C(=O)C2=CC=CC=C2N=C1SC3=NC=C(C=C3)C(=O)OCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN1C(=O)C2=CC=CC=C2N=C1SC3=NC=C(C=C3)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 97.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.11471265 26 0 0 0 0 0 0 0 1 -1