16192670 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 17 16 8 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 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 1 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 17 19 19 21 21 23 24 25 25 26 26 27 27 28 29 29 30 31 32 33 33 33 34 34 34 35 35 36 36 37 62 32 37 17 33 22 34 18 20 30 14 18 42 15 20 45 19 30 49 24 31 13 18 38 39 20 40 41 17 21 16 25 24 26 23 22 23 22 43 44 27 28 46 29 47 28 48 50 31 51 32 52 35 53 54 55 56 57 58 36 59 37 60 61 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 2 2 1 1 1 1 1 1 1 2 1 2 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 10.9455 3.192 4.8671 1.403 4.8671 4.001 4.8671 3.135 5.7331 3.135 7.4931 4.001 4.8671 3.135 5.7331 6.5991 4.001 4.001 3.135 4.8671 2.269 2.269 4.001 6.5991 4.8671 7.4931 5.7331 4.8671 8.3991 4.001 8.3991 4.001 5.7331 0.5369 4.8101 4.501 3.501 3.3905 3.789 5.4776 5.0791 2.5981 1.732 4.538 6.27 4.3301 7.4859 5.7331 2.5981 4.3301 8.9349 8.9349 6.0431 6.27 5.4231 0.2269 0 0.8469 5.3997 4.8655 3.1366 11.9455 7.0789 13.2078 8.12 10.12 7.12 3.62 11.12 7.12 3.62 11.12 0.5853 5.62 5.12 8.12 2.62 2.12 8.62 6.62 10.12 4.12 8.62 9.62 9.62 1.12 2.12 2.6547 0.62 1.12 2.1408 11.62 1.0992 12.62 8.62 9.62 13.2078 14.1588 14.1588 5.7277 5.0374 5.0123 5.7026 6.81 8.31 9.93 3.93 2.43 3.2746 0 11.43 0.81 2.4529 0.7871 8.0831 8.93 9.1569 10.1569 9.31 9.0831 13.0162 14.6604 14.6604 7.0789 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 11 11 14 14 15 15 16 16 17 19 19 21 24 25 26 27 29 32 35 36 32 37 24 31 17 21 16 25 24 26 23 22 23 22 27 28 29 28 31 35 36 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 771 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004400000000000000000000000001200000003C6080000000000000B1FC00001E04100000000C0CC5DE06BEC7F2C81408AC03357754008388A0352A3048D8393F6CD80E26F2E4F5DB85352866D419F8E987DDD0830E01008002040210000201000408042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(5-quinolyl)butanediamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[2,5-dimethoxy-4-[[oxo(thiophen-2-yl)methyl]amino]phenyl]-N-(5-quinolinyl)butanediamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>&apos;-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-<I>N</I>-quinolin-5-ylbutanediamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-5-ylbutanediamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[2,5-dimethoxy-4-(thiophen-2-ylcarbonylamino)phenyl]-N-quinolin-5-yl-butanediamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[2,5-dimethoxy-4-(2-thenoylamino)phenyl]-N-(5-quinolyl)succinamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H24N4O5S.ClH/c1-34-21-15-20(30-26(33)23-9-5-13-36-23)22(35-2)14-19(21)29-25(32)11-10-24(31)28-18-8-3-7-17-16(18)6-4-12-27-17;/h3-9,12-15H,10-11H2,1-2H3,(H,28,31)(H,29,32)(H,30,33);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PARRCIATJBQEFU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.1234188 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H25ClN4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1NC(=O)CCC(=O)NC2=CC=CC3=C2C=CC=N3)OC)NC(=O)C4=CC=CS4.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1NC(=O)CCC(=O)NC2=CC=CC3=C2C=CC=N3)OC)NC(=O)C4=CC=CS4.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.1234188 37 0 0 0 0 0 0 0 2 -1