30874413 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 16 8 8 7 7 7 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 2 2 3 4 4 4 5 5 6 7 7 8 8 8 10 10 11 11 12 12 13 14 16 16 17 17 18 19 19 19 20 20 20 15 20 12 19 9 7 9 22 15 18 21 10 11 9 15 16 13 23 14 24 13 14 25 26 17 27 18 28 29 21 30 31 32 33 34 1 1 1 1 2 1 1 1 1 2 3 2 1 1 2 1 1 1 2 1 2 1 1 1 2 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 5.4641 2.866 4.5981 2.866 4.5981 2 2.866 3.732 3.732 3.732 2 2.866 3.732 2 4.5981 2.866 2.866 3.732 2 6.3301 2 2.3291 4.269 1.4631 4.269 1.4631 2.3291 2.3291 3.732 1.788 1.3894 6.6401 6.8671 6.0201 3 -2.5 1.5 1.5 4.5 -5 0.5 3 2 -0 0 -1.5 -1 -1 3.5 3.5 4.5 5 -3 3.5 -4 1.81 0.31 0.31 -1.31 -1.31 3.19 4.81 5.62 -2.4174 -3.1077 2.9631 3.81 4.0369 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 10 11 12 12 16 17 15 18 10 11 15 16 13 14 13 14 17 18 0 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 388 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 00000371C07330004000000000000000000000000000000000003C400000000000000001C000001E04100000000C0CE1DA06BEC792C81408B8063577540082D820752A3008D8313E6CD80C26FAE4F59B8639A8E4D411C8E9C7B841000C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(cyanomethoxy)phenyl]-2-methylsulfanyl-pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(cyanomethoxy)phenyl]-2-(methylthio)-3-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[4-(cyanomethoxy)phenyl]-2-methylsulfanylpyridine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(cyanomethoxy)phenyl]-2-methylsulfanylpyridine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(cyanomethoxy)phenyl]-2-methylsulfanyl-pyridine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(cyanomethoxy)phenyl]-2-(methylthio)nicotinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H13N3O2S/c1-21-15-13(3-2-9-17-15)14(19)18-11-4-6-12(7-5-11)20-10-8-16/h2-7,9H,10H2,1H3,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JQDNKDUEPOPSAQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.07284784 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H13N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CSC1=C(C=CC=N1)C(=O)NC2=CC=C(C=C2)OCC#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CSC1=C(C=CC=N1)C(=O)NC2=CC=C(C=C2)OCC#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.07284784 21 0 0 0 0 0 0 0 1 -1