2954307 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 16 16 8 8 8 8 7 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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 21 21 21 22 23 24 24 25 25 26 15 18 20 19 21 19 23 26 22 18 20 37 9 20 38 22 42 11 12 16 27 13 28 29 15 30 31 14 32 33 15 17 34 35 36 18 19 39 40 41 23 24 25 43 26 44 45 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 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 10 11 12 16 27 3 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 5.5443 7.1279 5.1871 6.8335 11.6224 10.6279 7.1279 8.6279 9.1279 2.866 2.866 3.732 3.732 4.5981 4.5981 2 5.5443 6.1279 5.855 7.6279 5.4978 10.1279 10.6279 10.2212 10.9643 11.8303 2.866 2.654 2.2554 3.3335 4.1306 4.1306 3.3335 1.69 1.4631 2.31 7.4379 8.9379 6.0871 5.6904 4.9084 8.8179 9.6147 10.8995 12.3967 -0.4394 -1.3667 2.8649 2.3268 -2.3373 -0.5007 0.3653 -0.5007 -1.3667 -0.1347 0.8653 -0.6347 1.3653 0.8653 -0.1347 -0.6347 1.1701 0.3653 2.1206 -0.5007 3.8154 -1.3667 -2.2327 -3.1463 -3.8154 -3.3154 -0.7547 1.448 0.7577 -1.1096 -1.1096 1.8403 1.8403 -0.0977 -0.9447 -1.1716 0.9023 0.0362 3.6228 4.4047 4.008 -1.9036 -3.2752 -4.432 -3.5676 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 10 14 14 17 23 24 25 15 18 23 26 16 15 17 18 24 25 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 562 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000012240000030000000000000004801E000001E04180000000D04A1D802338D82E204488C02A9D2D80283088065281B1EA811C64CC88E263AE4B59F8719A8F6C01368E9E798DFE08E80000000000000008000010000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(furan-2-ylcarbonylamino)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2-furoylamino)thiocarbamoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19N3O4S2/c1-9-5-6-10-12(8-9)26-15(13(10)16(22)23-2)18-17(25)20-19-14(21)11-4-3-7-24-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,21)(H2,18,20,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AANLSLAQVJXVPK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.08169844 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NNC(=O)C3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NNC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 153 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.08169844 26 1 0 1 0 0 0 0 1 -1