17296836 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 42 43 16 8 8 7 7 6 6 6 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 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 10 11 11 13 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 24 25 19 25 12 18 6 12 29 7 18 32 7 8 11 9 26 13 15 12 14 27 28 13 30 31 16 17 33 34 35 20 36 21 37 19 23 22 38 22 39 40 24 41 25 42 43 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 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 42 43 2.6691 8.7788 4.4487 7.0468 5.3147 7.0468 6.1808 7.9128 7.9128 7.9128 6.1808 7.9128 7.0468 8.7788 8.7788 9.6448 8.7788 4.4487 3.5827 10.5109 9.6448 10.5109 3.4782 2.5 2 8.4497 7.7008 7.3022 6.5098 5.6438 7.0468 5.3147 8.4688 9.3158 9.0888 9.6448 8.2419 11.0478 9.6448 11.0478 3.9389 2.2478 1.3834 -1.6567 -0.25 -2.75 -0.25 -1.25 -1.25 -1.75 -1.75 -2.75 1.25 -2.75 0.25 -3.25 1.75 -3.25 1.25 2.75 -1.75 -1.25 1.75 3.25 2.75 -0.2555 -0.0476 -0.9136 -1.44 1.8326 1.1423 0.06 -3.06 -3.87 -0.63 -3.7869 -3.56 -2.7131 0.63 3.06 1.44 3.87 3.06 0.1594 0.5188 -0.9784 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 8 9 11 14 14 16 17 19 20 21 23 24 19 25 7 8 11 9 13 13 16 17 20 21 23 22 22 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 465 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000012000000030600000000000000001D000001E04100000000C0885D800B2C182C000088C0225525000830080250A104888190074C8086032E09591942108609400E8C9871888808E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-methyl-2-[(2-phenylacetyl)amino]phenyl]thiophene-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-methyl-2-[(1-oxo-2-phenylethyl)amino]phenyl]-2-thiophenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-methyl-2-[(2-phenylacetyl)amino]phenyl]thiophene-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-methyl-2-[(2-phenylacetyl)amino]phenyl]thiophene-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-methyl-2-(2-phenylethanoylamino)phenyl]thiophene-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-methyl-2-[(2-phenylacetyl)amino]phenyl]thiophene-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18N2O2S/c1-14-9-10-16(22-20(24)18-8-5-11-25-18)17(12-14)21-19(23)13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,21,23)(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GHFXEEJPWWDJDL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)NC(=O)C2=CC=CS2)NC(=O)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)NC(=O)C2=CC=CS2)NC(=O)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.10889899 25 0 0 0 0 0 0 0 1 -1