63188924 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 16 9 9 9 8 7 7 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 2 3 4 5 6 6 6 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 19 9 10 18 19 21 15 10 15 22 20 9 11 12 13 11 20 23 24 25 26 27 28 15 16 17 19 29 18 30 21 21 1 1 1 1 1 2 1 1 1 3 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 5.5202 5.5772 2.113 3.8451 2.9791 4.7111 2 4.2111 5.2111 4.7111 3.9021 3.6233 5.7989 3.8451 3.8451 2.9791 4.7111 4.7111 2.9791 2.9511 3.8451 5.2481 4.1249 3.2589 3.1218 6.3005 6.1633 5.2973 2.4421 5.2481 2.1639 -2.9239 -2.9239 -3.9239 0.5761 0.5761 1.5458 3.1149 3.1149 1.5761 2.1639 3.9239 3.9239 -0.9239 0.0761 -1.4239 -1.4239 -2.4239 -2.4239 1.8548 -2.9239 0.2661 4.2884 4.4255 3.5595 3.5595 4.4255 4.2884 -1.1139 -1.1139 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 10 14 14 16 17 18 19 9 10 9 11 11 16 17 19 18 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 443 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 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 00000371C073218040000000000000000000000000012000000030000000000000000001C000001F04100000000C0081D808328182C000089C0621525000A300806508190088110044C808A032E09591842108608400E8C98F1888008E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5-dimethyl-2-thienyl)-3,4,5-trifluoro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5-dimethyl-2-thiophenyl)-3,4,5-trifluorobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-cyano-4,5-dimethylthiophen-2-yl)-3,4,5-trifluorobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,4,5-trifluorobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5-dimethyl-thiophen-2-yl)-3,4,5-tris(fluoranyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5-dimethyl-2-thienyl)-3,4,5-trifluoro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H9F3N2OS/c1-6-7(2)21-14(9(6)5-18)19-13(20)8-3-10(15)12(17)11(16)4-8/h3-4H,1-2H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZHIDWQQZQCGFKM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.03876857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H9F3N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=C1C#N)NC(=O)C2=CC(=C(C(=C2)F)F)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=C1C#N)NC(=O)C2=CC(=C(C(=C2)F)F)F)C 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 2021.05.07 310.03876857 21 0 0 0 0 0 0 0 1 -1