179337 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 63 16 8 8 8 8 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 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 26 27 27 29 29 30 30 31 31 32 32 34 34 34 17 20 13 14 15 21 28 60 33 34 7 8 12 9 35 36 10 37 38 11 39 40 11 41 42 43 44 13 45 46 47 48 18 19 16 17 20 25 24 22 49 23 50 26 22 23 51 52 29 30 27 53 28 54 28 55 31 56 32 57 33 58 33 59 61 62 63 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 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 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 60 61 62 63 5.5443 3.1836 5.855 2 10.1279 3.1371 4.1156 2.4692 4.4262 2.7799 3.7584 2.8264 3.4942 3.8514 5.5443 4.5981 6.1279 3.5408 4.8299 4.5981 5.1871 4.2086 5.4978 7.1279 3.732 3.732 2.866 2.866 7.6279 7.6279 8.6279 8.6279 9.1279 10.6279 4.1361 4.7294 1.9223 2.0867 4.9732 4.8088 2.7593 2.1661 4.2848 3.5271 2.2795 2.4438 4.0412 3.8768 2.9341 5.0225 4.016 6.1044 3.732 3.732 2.3291 7.3179 7.3179 8.9379 8.9379 2 10.091 10.9379 11.1648 -4.6342 0.903 -2.0742 -4.8294 -3.8294 3.5484 3.7546 4.2927 4.7051 5.2432 5.4494 2.5979 1.8536 0.1587 -3.0247 -3.3294 -3.8294 -0.7918 0.365 -4.3294 -1.3299 -1.5361 -0.3793 -3.8294 -2.8294 -4.8294 -3.3294 -4.3294 -2.9634 -4.6954 -2.9634 -4.6954 -3.8294 -4.6954 3.1349 3.6672 4.5847 3.8048 4.4131 5.193 5.8629 5.3306 5.7771 6.0247 2.8899 2.11 1.5615 2.3415 -0.9196 0.9543 -2.1254 -0.2515 -2.2094 -5.4494 -3.0194 -2.4265 -5.2324 -2.4265 -5.2324 -5.4494 -5.0054 -5.2324 -4.3854 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 14 14 15 15 16 16 18 19 20 21 21 24 24 25 26 27 29 30 31 32 17 20 18 19 16 17 20 25 22 23 26 22 23 29 30 27 28 28 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 601 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38004000000000000000000000000001200000003C60C100000000004801F400001E04000800000C04E1D8063207C300060884022042000003088020281048881A0E08880E2622A6B11A877820A4C011B8B807D0E0EC0E21000004000400004200000800080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxyphenyl)-3-[4-[2-(1-piperidyl)ethoxy]phenoxy]benzothiophen-6-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxyphenyl)-3-[4-[2-(1-piperidinyl)ethoxy]phenoxy]-1-benzothiophen-6-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxyphenyl)-3-[4-(2-piperidinoethoxy)phenoxy]benzothiophen-6-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MCGDSOGUHLTADD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.18172958 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H29NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)O)OC4=CC=C(C=C4)OCCN5CCCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)O)OC4=CC=C(C=C4)OCCN5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.18172958 34 0 0 0 0 0 0 0 1 -1