2458404 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 16 16 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 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 21 22 23 24 24 25 25 26 26 28 28 29 30 30 31 31 32 33 33 34 34 35 17 23 27 29 16 20 24 21 24 10 11 14 12 13 16 23 32 27 32 12 36 37 13 38 39 40 41 42 43 15 44 45 18 19 17 46 47 20 48 22 49 21 22 50 25 51 52 26 27 28 29 30 31 53 33 54 34 55 56 35 57 35 58 59 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 2 1 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 49 50 51 52 53 54 55 56 57 58 59 7.9332 9.7454 7.9332 2 3.3938 4.4691 6.2011 7.0671 7.9332 4.4691 5.3351 5.3351 6.2011 3.603 3.603 7.0671 7.0671 2.737 4.4691 2.737 3.603 4.4691 7.9332 2.4051 8.7992 9.7454 8.7992 10.0561 10.329 9.3882 11.0346 7.0671 9.6989 11.3452 10.6774 3.8585 4.257 5.7336 4.9366 4.9366 5.7336 6.8117 6.4132 2.9925 3.391 6.4566 6.8551 2.2001 5.006 5.006 2.5338 1.8155 10.949 8.7816 11.4486 6.5302 9.2848 11.9519 10.87 -2.2874 -5.0922 -0.2874 4.3796 5.1844 0.7126 -0.2874 -3.7874 -5.2874 -0.2874 1.2126 -0.7874 0.7126 1.2126 2.2126 -0.7874 -1.7874 2.7126 2.7126 3.7126 4.2126 3.7126 -3.2874 5.2874 -3.7874 -3.4827 -4.7874 -2.5322 -4.2874 -1.7879 -2.326 -4.7874 -0.8374 -1.3754 -0.6311 -0.1798 -0.87 1.6875 1.6875 -1.2624 -1.2624 0.6049 1.2952 1.3202 0.63 -1.6798 -2.37 2.4026 2.4026 4.0226 5.8939 5.4792 -4.2874 -1.9157 -2.7874 -5.0974 -0.3759 -1.2476 -0.0418 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 9 15 15 18 19 20 21 23 25 25 26 28 28 30 31 33 34 27 29 23 32 27 32 18 19 20 22 21 22 25 26 27 29 30 31 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 719 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0006000000000000000000000000001224000003C788100000000005801FC00001E04000000000C04C5DA07B59FD7081408AC022173740083D8A97128B809D8302ECC989D6E22E4F9DBB4342E6CC613EEE827B0D0D20EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-[(5-phenyl-4-thieno[2,3-d]pyrimidinyl)thio]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)thio]-1-(4-piperonylpiperazino)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H24N4O3S2/c31-23(30-10-8-29(9-11-30)13-18-6-7-21-22(12-18)33-17-32-21)15-35-26-24-20(19-4-2-1-3-5-19)14-34-25(24)27-16-28-26/h1-7,12,14,16H,8-11,13,15,17H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SMFLETPVHSACRZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.12898299 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H24N4O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=NC=NC5=C4C(=CS5)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=NC=NC5=C4C(=CS5)C6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.12898299 35 0 0 0 0 0 0 0 1 -1