44142065 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 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 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 5 5 6 6 6 7 7 7 9 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 25 25 25 26 26 26 15 22 20 26 8 11 30 8 21 10 21 8 9 10 9 12 13 27 14 15 28 29 17 18 14 31 32 16 19 33 20 34 23 35 22 25 24 37 36 24 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 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 7.2454 2.866 7.2125 8.1301 7.2241 6.3301 4.5981 7.2241 5.4641 6.3301 8.0727 3.732 4.5981 5.4641 8.0611 8.8633 3.732 2.866 8.5433 2.866 8.1301 7.5434 2 2 9.1217 2 5.4641 8.682 8.2915 6.672 4.0611 5.4641 9.4551 4.269 2.866 7.1732 8.6659 1.4631 1.4631 8.6159 9.4803 9.6275 1.69 1.4631 2.31 -1.6878 -1.0649 0.4005 1.9142 3.4697 1.9351 1.9351 1.4004 1.4351 2.9351 -0.1095 1.4351 2.9351 3.4351 -1.1094 -1.7066 0.4351 1.9351 -2.654 -0.0649 2.9559 -2.6424 1.4351 0.4351 -3.4697 -1.5649 0.8151 -0.2242 0.4706 0.0967 3.2451 4.0551 -1.5218 0.1251 2.5551 -3.1397 3.268 1.7451 0.1251 -3.8283 -3.9755 -3.1111 -1.028 -1.8749 -2.1019 8 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 6 6 7 7 10 12 12 13 15 16 17 18 19 20 23 15 22 8 21 10 21 8 9 10 9 13 14 17 18 14 16 19 20 23 22 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 451 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20004000000000000000000000000001200000003C6080000000000000B1FC00001E04100000000C0CC5DE06B7F7F6C81408A403266364008388A9312AB049D8B83E6C988C2EA2E4F9DB8434286CC013E8E82790C0F00E88000300000200001000060000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(3-methoxyphenyl)-N-[(4-methyl-2-thienyl)methyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(3-methoxyphenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(3-methoxyphenyl)-<I>N</I>-[(4-methylthiophen-2-yl)methyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(3-methoxyphenyl)-N-[(4-methylthiophen-2-yl)methyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(3-methoxyphenyl)-N-[(4-methylthiophen-2-yl)methyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-(3-methoxyphenyl)quinazolin-4-yl]-[(4-methyl-2-thienyl)methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3OS/c1-14-8-18(26-12-14)11-22-21-19-10-16(6-7-20(19)23-13-24-21)15-4-3-5-17(9-15)25-2/h3-10,12-13H,11H2,1-2H3,(H,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IGSDWZIZPDDIGH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.12488341 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.12488341 26 0 0 0 0 0 0 0 1 -1