63213213 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 16 9 8 7 7 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 7 8 9 10 10 10 11 11 11 13 13 13 14 14 14 15 16 16 17 18 19 19 19 7 8 17 12 7 12 21 20 8 9 11 9 13 20 12 15 16 22 23 24 25 26 27 15 17 19 28 18 29 18 30 31 32 33 1 1 1 2 1 1 1 3 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 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 5.5202 3.8451 2.9791 4.7111 2 4.2111 4.7111 5.2111 3.9021 3.8451 3.6233 3.8451 5.7989 2.9791 2.9791 4.7111 3.8451 4.7111 2.113 2.9511 5.2481 4.1249 3.2589 3.1218 6.3005 6.1633 5.2973 2.4421 5.2481 5.2481 1.803 1.5761 2.423 2.1639 -3.9239 0.5761 0.5761 1.5458 3.1149 1.5761 3.1149 2.1639 -0.9239 3.9239 0.0761 3.9239 -2.4239 -1.4239 -1.4239 -2.9239 -2.4239 -2.9239 1.8548 0.2661 4.2884 4.4255 3.5595 3.5595 4.4255 4.2884 -1.1139 -1.1139 -2.7339 -2.387 -3.2339 -3.4609 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 10 10 14 14 16 17 7 8 8 9 9 15 16 15 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 421 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 00000371C073210040000000000000000000000000012000000030000000000000000001C000001F04100000000C0081D808328182C000089C0621525000A300806508190888110044C808A032E09591842108608400E8C98F1888408E80000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5-dimethyl-2-thienyl)-4-fluoro-3-methyl-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)-4-fluoro-3-methylbenzamide 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)-4-fluoro-3-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-fluoro-3-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5-dimethyl-thiophen-2-yl)-4-fluoranyl-3-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4,5-dimethyl-2-thienyl)-4-fluoro-3-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13FN2OS/c1-8-6-11(4-5-13(8)16)14(19)18-15-12(7-17)9(2)10(3)20-15/h4-6H,1-3H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BISSRSXBZRMNSP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.07326238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H13FN2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)C(=O)NC2=C(C(=C(S2)C)C)C#N)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)C(=O)NC2=C(C(=C(S2)C)C)C#N)F 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 2021.05.07 288.07326238 20 0 0 0 0 0 0 0 1 -1