6997825 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 17 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 19 19 21 21 22 23 24 25 25 26 26 27 27 28 28 29 18 23 20 8 11 16 6 20 24 17 18 24 9 15 10 14 11 17 30 13 18 20 19 23 21 31 22 32 33 34 35 36 25 26 22 37 38 39 40 27 41 28 42 29 43 29 44 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 6 -1 5 17 10 36 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 11.3838 10.1411 8.3289 3.7899 7.4629 6.5968 8.3289 3.2892 3.957 4.8648 4.7617 9.1949 10.1411 3.6464 2.3107 3.3864 5.7308 9.1949 10.4518 8.3289 2.6678 2 10.7248 7.4629 11.4303 9.784 11.741 10.0946 11.0731 5.2232 4.0604 1.8966 3.9536 3.1361 2.8191 5.7308 2.4752 1.3933 11.3448 6.9259 11.8444 9.1773 12.3476 9.6806 2.8034 -2.6081 0.1966 0.3945 -1.3034 -0.8034 -2.8034 -0.4642 -1.2085 -0.8034 0.1853 -1.3034 -0.9987 -2.159 -0.6704 1.3095 -1.3034 -2.3034 -0.0482 -0.8034 -2.3653 -1.621 -1.8034 -2.3034 0.1581 0.6961 1.1086 1.6467 1.8529 0.5994 -2.6205 -0.209 1.5597 1.8767 1.0592 -1.9234 -2.9546 -1.7488 -1.8034 -2.6134 -0.3034 0.5683 1.2364 2.1081 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 7 7 8 8 9 9 10 12 12 12 13 14 15 19 19 21 25 26 27 28 18 23 8 11 20 24 18 24 9 15 10 14 11 13 18 20 23 21 22 25 26 22 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BA00044000000000000000000000000016240000030608000000000005801FC00001E06080000000C0AC5DE24BFC1F30C1008AC03357774009380A1750F301BD8313866D80820FAE1DF91842188608A00E8C9471888C08E84000000000200000800000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorophenyl)-3-[(E)-(1-methylindol-3-yl)methyleneamino]thieno[2,3-d]pyrimidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorophenyl)-3-[(E)-(1-methyl-3-indolyl)methylideneamino]-4-thieno[2,3-d]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorophenyl)-3-[(<I>E</I>)-(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorophenyl)-3-[(E)-(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorophenyl)-3-[(E)-(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorophenyl)-3-[(E)-(1-methylindol-3-yl)methyleneamino]thieno[2,3-d]pyrimidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H15ClN4OS/c1-26-11-15(17-4-2-3-5-19(17)26)10-25-27-13-24-21-20(22(27)28)18(12-29-21)14-6-8-16(23)9-7-14/h2-13H,1H3/b25-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FGPRJQDJDHNLQF-KIBLKLHPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.0655100 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H15ClN4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=C(C2=CC=CC=C21)C=NN3C=NC4=C(C3=O)C(=CS4)C5=CC=C(C=C5)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=C(C2=CC=CC=C21)/C=N/N3C=NC4=C(C3=O)C(=CS4)C5=CC=C(C=C5)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.0655100 29 0 0 0 1 1 0 0 1 -1