2086090 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 16 16 16 8 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 21 21 22 23 23 23 14 19 16 20 20 22 15 7 8 10 20 21 9 12 11 13 11 15 14 24 25 26 27 28 29 30 31 32 17 16 33 34 18 35 19 36 37 22 23 38 39 40 41 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 35 36 37 38 39 40 41 3.4782 5.7175 5.8108 6.531 4.4487 4.3326 5.2577 3.6397 4.9487 4.4487 3.9487 6.2088 2.6886 3.5827 5.5365 5.1297 2.6691 2 2.5 5.3108 4.2281 5.1417 3.3621 4.6608 5.0593 3.5843 6.0172 6.7984 6.4004 2.497 2.099 2.8802 4.6991 4.6158 2.5402 1.3834 2.2478 5.2706 3.6721 2.8252 3.0521 -4.4865 2.0784 3.858 0.2513 -1.992 3.1999 -1.4042 -1.4042 -0.4531 -2.992 -0.4531 -1.7132 -1.7132 -3.492 0.3559 1.2694 -3.0852 -3.8284 -4.6944 2.992 4.1944 4.6011 4.6944 -3.5746 -2.8843 0.0484 -2.3029 -1.9048 -1.1236 -1.1236 -1.9048 -2.3029 1.7154 0.9227 -2.4788 -3.7636 -5.2608 5.2076 5.2314 5.0044 4.1575 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 5 6 6 7 8 9 14 17 18 21 14 19 20 22 7 8 20 21 9 11 11 17 18 19 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 423 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B2000600000000000000000000000000162C4800000000000000000000001F800001E04000000000C0CC5DE04B281930C1008AC03A472440083F1A0650A3848D83D3864D80820FAE09591840188608000E8C9C71C00000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2,5-dimethyl-1-(2-thienylmethyl)pyrrol-3-yl]-2-(4-methylthiazol-2-yl)sulfanyl-ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolyl]-2-[(4-methyl-2-thiazolyl)thio]ethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2,5-dimethyl-1-(2-thenyl)pyrrol-3-yl]-2-[(4-methylthiazol-2-yl)thio]ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H18N2OS3/c1-11-9-22-17(18-11)23-10-16(20)15-7-12(2)19(13(15)3)8-14-5-4-6-21-14/h4-7,9H,8,10H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZZCFEKCNAKAUQE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.05812672 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H18N2OS3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)CSC3=NC(=CS3)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)CSC3=NC(=CS3)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.05812672 23 0 0 0 0 0 0 0 1 -1