52374037 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 16 8 7 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 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 11 16 13 7 8 13 5 15 17 6 18 9 12 23 10 24 25 11 14 11 26 27 28 29 30 15 16 31 32 33 34 18 19 20 21 35 22 36 22 37 38 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 3 9 12 23 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 10.1411 6.5968 7.4629 4.8648 4.7617 3.7899 8.3289 7.4629 9.1949 8.3289 9.1949 8.3289 6.5968 10.1411 5.7308 10.7248 3.957 3.2892 3.6464 2.3107 2.6678 2 7.792 6.8523 7.2508 7.9304 8.7274 8.9489 8.3289 7.7089 10.3338 5.3323 6.1293 11.3448 4.0604 1.8966 2.4752 1.3933 -1.4037 1.401 -0.099 0.401 1.3898 1.599 0.401 -1.099 -0.099 -1.599 -1.099 1.401 0.401 0.2058 -0.099 -0.599 -0.0041 0.7402 -0.9546 0.534 -1.1608 -0.4165 0.711 -0.9913 -1.6816 -2.0739 -2.0739 1.401 2.021 1.401 0.7951 -0.5739 -0.5739 -0.599 -1.4161 0.9955 -1.7501 -0.5444 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 1 1 4 4 5 6 7 9 9 14 17 17 18 19 20 21 11 16 5 17 6 18 12 11 14 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0004000000000000000000000000001624000003C400000000000005801FC00001E04080000000C28C5DE04B2C1B3080008AE0325725400830484219A1058D838B874980860A2E091B1942008608600E8C8071000000E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-benzotriazolyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-1-[(4<I>R</I>)-4-methyl-6,7-dihydro-4<I>H</I>-thieno[3,2-c]pyridin-5-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H16N4OS/c1-11-12-7-9-22-15(12)6-8-19(11)16(21)10-20-14-5-3-2-4-13(14)17-18-20/h2-5,7,9,11H,6,8,10H2,1H3/t11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IIZZXFYIZNJNIS-LLVKDONJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.10448232 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16N4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2=C(CCN1C(=O)CN3C4=CC=CC=C4N=N3)SC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C2=C(CCN1C(=O)CN3C4=CC=CC=C4N=N3)SC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.10448232 22 1 1 0 0 0 0 0 1 -1