5307839 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 35 16 8 8 7 7 7 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 2 2 3 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 12 12 14 14 15 15 16 17 17 18 18 18 20 20 21 22 23 23 23 21 11 15 13 16 23 11 12 13 12 15 18 19 9 10 14 24 13 25 26 11 19 27 28 16 17 29 30 20 21 31 32 33 34 22 35 22 36 37 38 39 1 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 8 9 10 14 24 3 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 2 8.0901 6.3301 5.4641 7.1962 8.9962 6.3301 5.4641 5.4641 6.3301 7.1962 8.0901 6.3301 4.5981 8.9962 4.5981 3.732 9.8602 6.3301 3.732 2.866 2.866 5.4641 5.4641 4.8535 5.252 7.6855 8.4837 9.607 9.2052 3.732 9.5482 10.396 10.1723 3.732 2.3291 6.0841 5.4641 4.8441 -0.25 0.2847 -2.75 1.75 -1.25 -1.2708 2.25 -0.25 -1.25 0.25 -0.25 -1.7847 -1.75 0.25 -0.2292 1.25 -0.25 -1.7742 1.25 1.75 0.25 1.25 2.75 0.37 -1.1423 -1.8326 -2.2544 -2.2637 -0.3353 0.3545 -0.87 -2.3099 -2.0862 -1.2384 2.37 1.56 2.75 3.37 2.75 3 8 8 8 8 8 8 8 14 14 16 17 20 21 14 16 17 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 573 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004010000000000000000000000000000000003C4080000000000000810000001E0440000001AD0481D806B306830004089806215250002208006020040888010E08A88CA63284B11A8430202CC31308AA1F98DCE2CE80100010000800000020002000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8-(5-bromo-2-methoxy-phenyl)-3-methyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 8-(5-bromo-2-methoxyphenyl)-3-methyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 8-(5-bromo-2-methoxyphenyl)-3-methyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 8-(5-bromo-2-methoxyphenyl)-3-methyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 8-(5-bromanyl-2-methoxy-phenyl)-3-methyl-6-oxidanylidene-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-(5-bromo-2-methoxy-phenyl)-6-keto-3-methyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H16BrN3O2S/c1-19-8-20-15(21)6-11(13(7-18)16(20)23-9-19)12-5-10(17)3-4-14(12)22-2/h3-5,11H,6,8-9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZUYQCUKTYZEMIJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.01466 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H16BrN3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CN2C(=O)CC(C(=C2SC1)C#N)C3=C(C=CC(=C3)Br)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CN2C(=O)CC(C(=C2SC1)C#N)C3=C(C=CC(=C3)Br)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.01466 23 1 0 1 0 0 0 0 1 -1