51645337 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 7 7 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 1 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 11 17 13 7 9 13 5 16 18 6 19 8 12 24 11 14 10 25 26 11 27 28 15 29 30 16 17 31 34 35 36 32 33 37 19 20 21 22 38 23 39 23 40 41 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 3 8 12 24 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 10.1411 6.5968 7.4629 4.8648 4.7617 3.7899 8.3289 9.1949 7.4629 8.3289 9.1949 8.3289 6.5968 10.1411 9.1949 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 8.1168 7.7183 10.3338 5.3323 6.1293 9.5049 9.7319 8.8849 11.3448 4.0604 1.8966 2.4752 1.3933 -1.5547 1.25 -0.25 0.25 1.2387 1.4479 0.25 -0.25 -1.25 -1.75 -1.25 1.25 0.25 0.0547 1.75 -0.25 -0.75 -0.1551 0.5892 -1.1056 0.383 -1.3118 -0.5676 0.56 -1.1423 -1.8326 -2.225 -2.225 1.8326 1.1423 0.6441 -0.7249 -0.7249 1.2131 2.06 2.2869 -0.75 -1.5671 0.8444 -1.9012 -0.6954 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 1 1 4 4 5 6 7 8 8 14 18 18 19 20 21 22 11 17 5 18 6 19 12 11 14 17 19 20 21 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 448 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0004000000000000000000000000001624000003C400000000000005801FC00001E04080000000C28C5DE04B2C1B3080008AE0325725400830484219A1058D838B874980860A2E091B1942008608600E8C8071080000E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-1-[(4R)-4-ethyl-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-ethyl-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-ethyl-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-ethyl-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-ethyl-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-ethyl-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/C17H18N4OS/c1-2-14-12-8-10-23-16(12)7-9-20(14)17(22)11-21-15-6-4-3-5-13(15)18-19-21/h3-6,8,10,14H,2,7,9,11H2,1H3/t14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OJNNLNZNISDDLR-CQSZACIVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.12013238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H18N4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1C2=C(CCN1C(=O)CN3C4=CC=CC=C4N=N3)SC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[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 2021.05.07 326.12013238 23 1 1 0 0 0 0 0 1 -1