52368322 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 16 8 8 8 7 7 6 6 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 17 17 18 18 20 20 21 21 22 23 23 24 24 25 25 26 26 27 16 20 9 19 15 19 8 15 31 16 22 9 10 14 10 11 12 28 12 29 30 15 16 18 17 32 19 33 21 34 23 24 22 35 36 25 37 26 38 27 39 27 40 41 1 1 1 1 2 2 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 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 4.5981 8.9561 4.5981 10.7263 5.4641 2.866 8.0622 6.3301 8.0622 7.1962 6.3301 7.1962 3.732 8.9561 4.5981 3.732 9.8622 2.866 9.8622 4.5981 2 2 5.4641 3.732 5.4641 3.732 4.5981 7.1962 5.7932 7.1962 5.4641 8.949 10.3979 2.866 1.4631 1.4631 6.001 3.1951 6.001 3.1951 4.5981 0.2673 -3.2673 -2.7327 -3.2568 -1.2327 0.2673 -1.7327 -1.7327 -2.7327 -1.2327 -2.7327 -3.2327 -1.2327 -1.198 -1.7327 -0.2327 -1.7118 -1.7327 -2.7535 1.2673 -1.2327 -0.2327 1.7673 1.7673 2.7673 2.7673 3.2673 -0.6127 -3.0427 -3.8527 -0.6127 -0.578 -1.3998 -2.3527 -1.5427 0.0773 1.4573 1.4573 3.0773 3.0773 3.8873 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 7 8 8 9 11 13 13 14 17 18 20 20 21 23 24 25 26 9 19 16 22 9 10 14 10 11 12 12 16 18 17 19 21 23 24 22 25 26 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 576 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B30004000000000000000000000000000000000003C608100000000000081D000001E04100000000C0CC1DA043CCF92C81408A80235F75C0082D820752A3008D8393E6CD80C26FAE4F59B863BA8E4D411E8E9C7B8C1200E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-oxochromen-6-yl)-2-phenylsulfanyl-pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-oxo-1-benzopyran-6-yl)-2-(phenylthio)-3-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2-oxochromen-6-yl)-2-phenylsulfanylpyridine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-oxochromen-6-yl)-2-phenylsulfanylpyridine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-oxidanylidenechromen-6-yl)-2-phenylsulfanyl-pyridine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-ketochromen-6-yl)-2-(phenylthio)nicotinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H14N2O3S/c24-19-11-8-14-13-15(9-10-18(14)26-19)23-20(25)17-7-4-12-22-21(17)27-16-5-2-1-3-6-16/h1-13H,(H,23,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ONYBXDVITYDYBO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.07251349 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H14N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)NC3=CC4=C(C=C3)OC(=O)C=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)NC3=CC4=C(C=C3)OC(=O)C=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.07251349 27 0 0 0 0 0 0 0 1 -1