72703539 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 17 16 8 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 3 4 5 5 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 18 19 19 20 21 21 22 22 23 23 24 16 19 20 10 11 18 25 42 25 9 18 30 20 24 10 13 14 12 26 27 15 28 29 16 31 17 32 33 34 35 17 36 19 37 38 21 22 25 23 39 24 40 41 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 8.0622 8.0622 4.5981 8.0622 5.4641 6.3301 6.3301 8.9282 6.3301 5.4641 3.732 2.866 7.1962 5.4641 2 7.1962 6.3301 7.1962 7.1962 8.0622 7.1962 7.1962 8.0622 8.9282 6.3301 3.3335 4.1306 3.2646 2.4675 5.7932 7.7331 4.9272 1.69 1.4631 2.31 6.3301 6.9841 6.5856 6.6592 8.0622 9.4651 4.9272 -4 1 -2 -1 2.5 1 -1 2.5 -2 -2.5 -2.5 -2 -2.5 -3.5 -2.5 -3.5 -4 -0.5 0.5 2 2.5 3.5 4 3.5 2 -2.975 -2.975 -1.525 -1.525 -0.69 -2.19 -3.81 -1.9631 -2.81 -3.0369 -4.62 1.0826 0.3923 3.81 4.62 3.81 2.19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 13 14 16 20 21 22 23 20 24 10 13 14 16 17 17 21 22 23 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 454 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38004400000000000000000000000000000000003C400000000000000001C000001E06100800000C0EE5DA26BECF92C81608A80235F75C0082D820752F3008D8313F6ED80E26FAE5B79B8779A8E6D411F8F9C79851020C00200000020010000040000004002000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(5-chloro-2-propoxy-anilino)-2-oxo-ethyl]sulfanylpyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-(5-chloro-2-propoxyanilino)-2-oxoethyl]thio]-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(5-chloro-2-propoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(5-chloro-2-propoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[(5-chloranyl-2-propoxy-phenyl)amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-(5-chloro-2-propoxy-anilino)-2-keto-ethyl]thio]nicotinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H17ClN2O4S/c1-2-8-24-14-6-5-11(18)9-13(14)20-15(21)10-25-16-12(17(22)23)4-3-7-19-16/h3-7,9H,2,8,10H2,1H3,(H,20,21)(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CCEIXNPLWOARBQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.0597559 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H17ClN2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=C(C=C(C=C1)Cl)NC(=O)CSC2=C(C=CC=N2)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=C(C=C(C=C1)Cl)NC(=O)CSC2=C(C=CC=N2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.0597559 25 0 0 0 0 0 0 0 1 -1