2293345 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 47 48 35 16 16 8 8 8 8 8 7 7 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 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 19 19 19 20 20 20 21 21 21 23 23 23 24 24 25 25 26 26 26 27 27 28 28 29 13 14 18 16 19 17 20 16 17 22 13 18 33 18 22 36 12 14 15 13 16 17 30 31 32 23 34 35 26 37 38 22 24 25 39 40 41 27 42 28 43 44 45 46 29 47 29 48 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 42 43 44 45 46 47 48 3.9326 4.8556 3.9326 8.1678 3.5823 7.6326 4.9836 3.0665 5.6646 4.7986 6.1646 6.4736 5.6646 5.1646 6.7524 7.4247 4.5768 4.7986 9.1189 2.9945 3.9326 3.9326 9.862 3.0665 4.7986 2 3.0665 4.7986 3.9326 7.254 7.1168 6.2508 6.2016 8.8278 9.6075 5.3355 3.5518 2.8236 10.2769 10.3228 9.4472 2.5296 5.3355 1.9352 1.3834 2.0648 2.5296 5.3355 -5.1307 2.4571 0.8693 2.8172 4.1126 1.1699 5.1307 -0.6307 0.8693 -0.6307 3.4081 2.4571 1.8693 3.4081 4.2172 2.1481 4.2172 0.3693 2.5082 4.9216 -2.1307 -1.1307 3.1773 -2.6307 -2.6307 4.8171 -3.6307 -3.6307 -4.1307 3.8527 4.7188 4.5816 0.5593 1.9608 2.1265 -0.9407 5.1934 5.5176 2.7166 3.5922 3.6381 -2.3207 -2.3207 5.4337 4.7523 4.2005 -3.9407 -3.9407 8 8 8 8 8 8 8 8 8 8 8 2 2 11 11 12 21 21 24 25 27 28 13 14 12 14 13 24 25 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 628 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060100000000000000000000000012000000030000000000000000001C000001E0450000001AC00A1D802338982C004088C0221D2580083008065081D088811004CE888263AE0B5998631886EC10368EBF798BF0A8E82000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[[[(4-bromophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl 5-[(4-bromophenyl)carbonylcarbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-bromobenzoyl)thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19BrN2O5S2/c1-4-26-17(24)13-10(3)14(18(25)27-5-2)29-16(13)22-19(28)21-15(23)11-6-8-12(20)9-7-11/h6-9H,4-5H2,1-3H3,(H2,21,22,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WBCZEBUGMMCCFZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.99188 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19BrN2O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=CC=C(C=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=CC=C(C=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 154 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.99188 29 0 0 0 0 0 0 0 1 -1