12005914 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 16 16 9 8 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 19 19 20 21 22 22 23 23 24 13 16 18 20 21 17 16 18 35 17 36 37 18 19 9 10 14 25 11 26 27 13 28 29 12 30 31 13 15 32 33 34 16 17 20 21 22 23 24 38 24 39 40 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 8 9 10 14 25 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 40 5.5443 7.2228 10.5579 6.8335 7.1279 5.1871 8.6166 2.866 2.866 3.732 3.732 4.5981 4.5981 2 5.5443 6.1279 5.855 7.6279 8.8258 7.9598 9.6919 7.9598 9.6919 8.8258 2.866 2.654 2.2554 3.3335 4.1306 4.1306 3.3335 1.69 1.4631 2.31 7.4379 5.3797 4.5804 7.4229 10.2288 8.8258 -0.3787 -1.3478 -1.5149 2.3875 0.426 2.9256 -0.5431 -0.074 0.926 -0.574 1.426 0.926 -0.074 -0.574 1.2307 0.426 2.1813 -0.44 -1.5149 -2.0149 -2.0149 -3.0149 -3.0149 -3.5149 -0.694 1.5086 0.8183 -1.0489 -1.0489 1.901 1.901 -0.0371 -0.884 -1.1109 0.9629 3.5149 2.7977 -3.3249 -3.3249 -4.1349 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 1 1 2 2 7 7 8 12 12 15 19 19 20 21 22 23 13 16 18 20 18 19 14 13 15 16 20 21 22 23 24 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B210060000000000000000000000000016240000030600000000000005801FC00001F04100000000D0881DE0833D1B2C81008AC032572740083F0A965083949983D2044D88820BAE0DD9184218868800268C9671888C08E80000000000001008000010000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-fluoranyl-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16FN3OS2/c1-8-5-6-9-12(7-8)23-16(13(9)15(19)22)21-17-20-14-10(18)3-2-4-11(14)24-17/h2-4,8H,5-7H2,1H3,(H2,19,22)(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZTMGOFZWXPCDQQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.07188265 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16FN3OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC2=C(C1)SC(=C2C(=O)N)NC3=NC4=C(C=CC=C4S3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC2=C(C1)SC(=C2C(=O)N)NC3=NC4=C(C=CC=C4S3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.07188265 24 1 0 1 0 0 0 0 1 -1