1863204 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 16 16 8 8 8 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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 14 14 18 18 18 19 20 21 21 22 22 23 13 15 17 16 18 16 20 23 19 15 17 30 17 19 31 10 11 24 25 12 26 27 13 14 13 28 29 15 16 32 33 34 20 21 22 35 23 36 37 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 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 4.4809 6.0687 4.1208 5.768 9.6565 7.5687 6.0687 7.5687 2.5836 2 3.5298 2.5836 3.5298 4.4809 5.0687 4.7899 6.5687 4.4298 8.0687 9.0687 9.6565 10.6075 10.6075 2.8346 2.0462 1.5391 1.5391 2.0462 2.8346 6.3787 7.8787 5.0194 4.6214 3.8401 9.4649 11.1091 11.1091 -1.2371 -2.1601 2.0751 1.5399 -2.9692 -3.0262 -0.4281 -1.2941 0.3766 -0.4281 0.0719 -1.2328 -0.9281 0.3809 -0.4281 1.332 -1.2941 3.0262 -2.1601 -2.1601 -1.3511 -1.6602 -2.6601 0.9435 0.6859 -0.0134 -0.8428 -1.5421 -1.7997 0.1088 -0.7572 2.8346 3.6158 3.2178 -0.7615 -1.2957 -3.0246 8 8 8 8 8 8 8 8 8 8 1 1 5 5 11 11 14 20 21 22 13 15 20 23 13 14 15 21 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 502 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07338006000000000000000000000000001A244000000000000000012000001E000001E04100000000C04A1D802338D82C004488C02A9D2D802830880652819088811C64CC88E263AE4B5BF8719A8EEC11378E9E798DF628E80000000000000000000000000000000000002000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(furan-2-carbonylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(furan-2-carbonylcarbamothioylamino)-5,6-dihydro-4<I>H</I>-cyclopenta[b]thiophene-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(furan-2-carbonylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(furan-2-ylcarbonylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-furoylthiocarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H14N2O4S2/c1-20-14(19)11-8-4-2-6-10(8)23-13(11)17-15(22)16-12(18)9-5-3-7-21-9/h3,5,7H,2,4,6H2,1H3,(H2,16,17,18,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ICDJBWUYBDJZEX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.03949928 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H14N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1=C(SC2=C1CCC2)NC(=S)NC(=O)C3=CC=CO3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1=C(SC2=C1CCC2)NC(=S)NC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.03949928 23 0 0 0 0 0 0 0 1 -1