653094 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 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 2 2 3 4 5 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 17 17 17 18 18 18 18 22 22 22 23 23 23 13 16 20 22 19 20 8 13 21 8 9 11 12 10 24 15 17 14 25 15 26 14 21 27 19 28 29 30 31 32 19 20 33 34 23 35 36 37 38 39 1 1 1 1 2 2 2 1 3 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 7.2622 8.9942 8.9942 9.8602 5.5301 8.1282 4.6641 4.6641 3.7702 2.8641 5.5301 3.7702 6.3961 6.3961 2.8641 7.2622 2 8.1282 8.1282 8.9942 7.2622 9.8602 9.8602 3.7773 5.5301 3.7773 2.3284 6.6516 7.0501 2.3121 1.4643 1.6879 7.5176 7.9162 10.4708 10.0723 9.2402 9.8602 10.4803 1.5 -2.5 0.5 -1 1.5 4 3 2 3.5347 3.0208 3.5 1.4653 2 3 1.9792 0.5 3.5242 -1 0 -1.5 3.5 -3 -4 4.1546 4.12 0.8454 1.6671 0.6077 -0.0826 4.0599 3.8362 2.9884 -0.8923 -1.5826 -3.1077 -2.4174 -4 -4.62 -4 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 7 8 9 10 11 12 13 8 13 8 9 11 12 10 15 14 15 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 488 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 00000371E07B30004000000000000000000000000000000000003C4000000000000000B1F000001E04000000000C0CA5DE02B2C9F2081408B807A4F24C00A2D020610A3008983130649808A0F6E8919186200864A000E8C80F1080C00E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[(3-cyano-6-methyl-2-quinolyl)sulfanyl]-3-oxo-butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(3-cyano-6-methyl-2-quinolinyl)thio]-3-oxobutanoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-(3-cyano-6-methyl-quinolin-2-yl)sulfanyl-3-oxidanylidene-butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(3-cyano-6-methyl-2-quinolyl)thio]-3-keto-butyric acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H16N2O3S/c1-3-22-16(21)8-14(20)10-23-17-13(9-18)7-12-6-11(2)4-5-15(12)19-17/h4-7H,3,8,10H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QHSVAMOVYVHWMB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.08816355 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H16N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)CC(=O)CSC1=C(C=C2C=C(C=CC2=N1)C)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)CC(=O)CSC1=C(C=C2C=C(C=CC2=N1)C)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.08816355 23 0 0 0 0 0 0 0 1 -1