62509599 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 16 9 8 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 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 11 11 14 15 15 16 16 17 17 18 19 19 20 21 21 21 10 12 18 14 12 14 28 13 7 8 22 23 9 24 25 10 26 27 10 11 12 13 15 16 18 17 29 19 21 20 20 30 31 32 33 34 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 2 1 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 4.4809 7.5687 6.0687 6.0687 5.0989 2 2.5836 2.5836 3.5298 3.5298 4.4809 5.0687 4.7899 6.5687 7.5687 8.0687 9.0687 8.0687 9.5687 9.0687 9.5687 1.5391 1.5391 2.8346 2.0462 2.0462 2.8346 6.3787 7.7587 10.1887 9.3787 10.1056 9.8787 9.0317 -0.8655 -2.6546 -1.7886 -0.0565 2.6546 -0.0565 0.7482 -0.8613 0.4435 -0.5565 0.7525 -0.0565 1.7036 -0.9226 -0.9226 -0.0565 -0.0565 -1.7886 -0.9226 -1.7886 0.8095 0.3582 -0.4713 1.3151 1.0574 -1.1705 -1.4282 0.4804 0.4804 -0.9226 -2.3255 0.4995 1.3464 1.1195 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 11 15 15 16 17 18 19 10 12 10 11 12 16 18 17 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 462 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 1 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 00000371C07B21004000000000000000000000000001A200000030000000000012000001C000001F04100000000C0081D808328182C000089C0621525000A300806508190888110044C808A032E09591842108608400E8C98F1888408E80000200000000000000040000000000000002000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-fluoro-5-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-fluoro-5-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-cyano-5,6-dihydro-4<I>H</I>-cyclopenta[b]thiophen-2-yl)-2-fluoro-5-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-fluoro-5-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-fluoranyl-5-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-fluoro-5-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H13FN2OS/c1-9-5-6-13(17)11(7-9)15(20)19-16-12(8-18)10-3-2-4-14(10)21-16/h5-7H,2-4H2,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PYCFQXXHWPWOPT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.07326238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H13FN2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)F)C(=O)NC2=C(C3=C(S2)CCC3)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)F)C(=O)NC2=C(C3=C(S2)CCC3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.07326238 21 0 0 0 0 0 0 0 1 -1