44202201 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 16 8 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 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 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 21 21 21 22 22 22 23 23 25 26 26 26 27 28 28 28 6 9 18 26 12 21 22 23 27 28 25 27 8 10 8 9 11 20 15 13 14 18 29 16 17 16 30 17 31 19 32 33 34 19 35 24 36 37 38 39 40 41 24 25 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 3 1 1 1 1 1 1 1 2 1 1 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 6.4103 2.866 10.9939 8.2939 7.3451 6.9939 5.4641 6.4103 5.4641 7.9939 4.5981 9.9939 8.4939 8.4939 4.5981 9.4939 9.4939 3.732 3.732 6.721 11.4939 11.4939 7.3423 7.0316 6.7559 2 8.2956 9.1019 4.5981 8.1839 8.1839 4.5981 9.8039 9.8039 3.1951 10.957 11.8039 12.0309 12.0309 11.8039 10.957 6.1359 1.69 1.4631 2.31 8.7978 8.7366 9.6029 9.4672 -2.9419 -1.1372 -2.1372 1.8265 3.1372 -2.1372 -1.6372 -1.3324 -2.6372 -2.1372 -1.1372 -2.1372 -3.0032 -1.2711 -3.1372 -3.0032 -1.2711 -1.6372 -2.6372 -0.3819 -3.0032 -1.2711 1.5191 0.5686 2.3292 -1.6372 2.8265 1.2373 -0.5172 -3.5401 -0.7342 -3.7572 -3.5401 -0.7342 -2.9472 -3.3132 -3.5401 -2.6932 -1.5811 -0.7342 -0.9611 2.3302 -1.1002 -1.9472 -2.1741 3.1901 0.7364 0.872 1.7383 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 7 7 7 9 10 10 11 12 12 13 14 15 18 23 6 9 23 27 25 27 8 8 9 11 15 13 14 18 16 17 16 17 19 19 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 591 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B200040000000000000000000000000016240000030600000000000004801FC00001E04000000000C0CC1DE063FD7D70C1408E413346764088388AD313AB049D8183E7C888C6E22E4B99B9430286CC01368E82790C0F00E88800100000400001100020000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]benzothiophen-2-yl]-N,N-dimethyl-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-methoxy-3-[2-(3-methyl-4-imidazolyl)ethynyl]-1-benzothiophen-2-yl]-N,N-dimethylaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]-1-benzothiophen-2-yl]-<I>N</I>,<I>N</I>-dimethylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]-1-benzothiophen-2-yl]-N,N-dimethylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]-1-benzothiophen-2-yl]-N,N-dimethyl-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]benzothiophen-2-yl]phenyl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H21N3OS/c1-25(2)17-7-5-16(6-8-17)23-20(11-9-18-14-24-15-26(18)3)21-13-19(27-4)10-12-22(21)28-23/h5-8,10,12-15H,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FIQIREHJRCCPEX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.14053348 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H21N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=NC=C1C#CC2=C(SC3=C2C=C(C=C3)OC)C4=CC=C(C=C4)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=NC=C1C#CC2=C(SC3=C2C=C(C=C3)OC)C4=CC=C(C=C4)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.14053348 28 0 0 0 0 0 0 0 1 -1