16195648 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 17 16 16 8 8 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 6 -1 11 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 12 12 13 13 14 14 15 15 15 17 17 19 19 19 21 22 23 23 23 24 25 26 26 27 27 28 29 46 16 18 22 25 20 21 11 11 14 15 19 18 21 39 20 41 42 28 13 14 30 31 16 17 32 33 16 34 35 18 20 36 37 38 22 24 24 25 26 40 27 28 43 29 44 29 45 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 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 5.5794 4.0812 7.7484 5.3704 5.6648 12.1588 11.2927 1.403 5.6648 3.724 11.2927 2.269 3.135 1.403 2.269 3.135 4.0812 4.6648 0.5369 4.3919 6.1648 7.1648 8.6947 7.7484 8.6947 9.5607 9.5607 10.4267 10.4267 2.6675 1.8705 1.1909 0.7924 1.8705 2.6675 0.2269 0 0.8469 5.9748 7.5558 3.9167 3.1174 9.5607 9.5607 10.9637 6.5794 0 4.1775 3.3114 6.9437 3.2502 4.6162 6.1162 4.4822 4.9822 7.4818 5.1162 5.9822 5.4822 5.4822 3.9822 4.4822 5.7869 4.9822 3.9822 6.7375 4.1162 4.1162 4.6162 4.9209 3.6162 5.1162 3.1162 4.6162 3.6162 6.4572 6.4572 6.0648 5.3745 3.5073 3.5073 4.5191 3.6722 3.4453 5.5191 5.5102 8.0711 7.3539 5.7362 2.4962 3.3062 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 13 13 17 22 23 23 23 25 26 27 28 16 18 22 25 16 17 18 24 24 25 26 27 28 29 29 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 660 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8006400000000000000000000000001224000003C400000000000005801FC00001E04140000000C08C1D80432C1C3D040088D0225525300830080650A196888190864CA08203AE0D591842188608400E8C9C71889808E80040040000400000008008000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[(5-nitrobenzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[[(5-nitro-1-benzothiophen-2-yl)-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[(5-nitro-1-benzothiophen-2-yl)carbonylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[(5-nitrobenzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N4O4S2.ClH/c1-21-5-4-11-14(8-21)28-18(15(11)16(19)23)20-17(24)13-7-9-6-10(22(25)26)2-3-12(9)27-13;/h2-3,6-7H,4-5,8H2,1H3,(H2,19,23)(H,20,24);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQTWZTZSDQPAGP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.0379751 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17ClN4O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-].Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-].Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 178 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.0379751 29 0 0 0 0 0 0 0 2 -1