2104373 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 44 45 46 16 16 8 8 7 7 7 7 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 13 14 14 14 15 15 16 16 16 17 18 18 18 20 21 22 22 22 23 23 23 24 24 25 25 26 15 19 21 26 13 17 10 12 27 18 19 20 8 19 20 10 11 14 13 12 17 16 15 28 29 30 31 32 33 34 35 23 22 36 37 21 24 38 39 40 41 42 43 25 44 26 45 46 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 44 45 46 7.0014 7.1334 6.5855 3.4013 4.0823 6.5401 8.1228 8.0183 4.5823 4.8913 3.5823 3.2733 5.8424 5.1701 6.0503 2.3222 2.9945 5.5456 7.2093 7.0401 6.6334 4.9578 2 5.6552 5.5507 6.4643 4.0823 5.6717 5.5345 4.6685 5.4307 5.964 2.1306 1.7326 2.5138 5.7165 4.9884 4.4562 4.5934 5.4594 1.9352 1.3834 2.0648 5.1945 5.0138 6.5932 0.4201 -3.9468 2.3764 4.6899 1.4285 -1.3012 -0.9648 -1.9593 2.9674 2.0163 2.9674 2.0163 1.7073 3.7764 0.7291 1.7073 3.7764 -1.1966 -0.558 -2.1672 -3.0808 -2.0057 3.6718 -3.2887 -4.2832 -4.6899 0.8085 3.4119 4.278 4.1408 0.7075 0.1152 2.2969 1.5157 1.1176 -0.6007 -0.9249 -1.6412 -2.5073 -2.3701 4.2884 3.607 3.0552 -2.8738 -4.5932 -5.2964 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 6 7 7 8 9 9 11 21 24 25 21 26 10 12 19 20 8 19 20 10 11 12 24 25 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 535 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB000600000000000000000000000000162C4800000000000000000000001F800001E04180000000C0CC5DF04B39197CD9008AE03A672640093D0AB6708B05DD939B844D88828FAE09DB1840188609802E8C9471C8B003E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]ethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-acetyl-3,5-dimethyl-1<I>H</I>-pyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(2-thienyl)-1,2,4-triazol-3-yl]thio]ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H20N4O2S2/c1-5-22-17(14-7-6-8-25-14)20-21-18(22)26-9-13(24)16-10(2)15(12(4)23)11(3)19-16/h6-8,19H,5,9H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KXYHSWVNVDYDNH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.10276824 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H20N4O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C(=NN=C1SCC(=O)C2=C(C(=C(N2)C)C(=O)C)C)C3=CC=CS3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C(=NN=C1SCC(=O)C2=C(C(=C(N2)C)C(=O)C)C)C3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.10276824 26 0 0 0 0 0 0 0 1 -1