3913264 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 17 17 16 8 7 7 7 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 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 13 14 14 16 16 16 17 17 17 18 18 19 19 20 21 22 23 23 24 25 22 24 10 12 15 11 12 15 21 38 21 25 9 11 14 13 17 15 16 26 18 13 27 19 28 29 30 31 32 33 34 20 35 20 36 37 22 23 24 39 25 40 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 10 3 15 16 26 3 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 8.9962 12.4603 6.3981 8.1301 4.666 8.9962 10.7282 3.8 4.666 7.2641 3.8 5.5321 5.5321 2.9061 8.1301 7.2641 4.666 2.9061 2 2 9.8622 9.8622 10.7282 11.5942 11.5942 6.7272 6.069 2.9132 7.8841 7.2641 6.6441 5.286 4.666 4.046 2.9132 1.4643 1.4643 8.9962 10.7282 12.1312 -2.25 -2.25 -0.75 -1.75 -0.75 -0.25 -0.25 0.75 1.25 -0.25 -0.25 -0.25 0.75 1.2847 -0.75 0.75 2.25 -0.7847 0.7708 -0.2708 -0.75 -1.75 -2.25 -1.75 -0.75 0.06 1.06 1.9046 0.75 1.37 0.75 2.25 2.87 2.25 -1.4046 1.0829 -0.5829 0.37 -2.87 -0.44 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 8 9 10 11 12 14 18 19 21 22 23 24 11 12 21 25 9 11 14 13 16 18 13 19 20 20 22 23 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B20004600000000000000000000000000000000003C5880000000000000B1FC00001E06100000000C0AC5DE24BFF1F2C81008A8033777740082D029710F3009D8393866988820E2E19B91C42008689502E8C8271080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3,5-dichloro-2-pyridyl)-2-[(4-methyl-2-quinolyl)sulfanyl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3,5-dichloro-2-pyridinyl)-2-[(4-methyl-2-quinolinyl)thio]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3,5-dichloropyridin-2-yl)-2-(4-methylquinolin-2-yl)sulfanylpropanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3,5-dichloropyridin-2-yl)-2-(4-methylquinolin-2-yl)sulfanylpropanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3,5-bis(chloranyl)pyridin-2-yl]-2-(4-methylquinolin-2-yl)sulfanyl-propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3,5-dichloro-2-pyridyl)-2-[(4-methyl-2-quinolyl)thio]propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H15Cl2N3OS/c1-10-7-16(22-15-6-4-3-5-13(10)15)25-11(2)18(24)23-17-14(20)8-12(19)9-21-17/h3-9,11H,1-2H3,(H,21,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RTNAIWGSPRZEIT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.0312887 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H15Cl2N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NC2=CC=CC=C12)SC(C)C(=O)NC3=C(C=C(C=N3)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NC2=CC=CC=C12)SC(C)C(=O)NC3=C(C=C(C=N3)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.0312887 25 1 0 1 0 0 0 0 1 -1