24933772 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 16 8 8 8 7 7 7 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 17 17 18 18 19 20 20 22 22 22 23 23 23 16 15 19 22 21 23 8 9 13 11 16 32 15 16 33 10 24 25 11 26 27 12 28 29 12 15 14 30 31 17 18 19 34 20 35 21 21 36 37 38 39 40 41 42 2 2 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 1 1 2 1 1 1 2 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 11.5981 9.866 4.5923 2.8641 7.2 9.866 10.732 7.2 8.106 8.106 9 9 6.3359 5.4679 9.866 10.732 5.4641 4.6038 4.5961 3.7359 3.732 3.7243 2 6.9909 6.5891 7.7124 8.5106 8.5106 7.7124 5.9392 6.7362 9.866 11.269 5.9998 4.6062 3.2002 4.0323 3.1862 3.4164 1.6879 1.4643 2.3121 -1.4229 1.5771 1.5462 0.5396 -0.9437 -1.4229 0.0771 0.0979 -1.4576 0.6118 -0.9229 0.0771 -1.447 -0.9504 0.5771 -0.9229 0.0496 -1.4537 0.5463 -0.9571 0.0429 2.0429 0.0362 0.6816 -0.0082 -1.9366 -1.9274 1.0815 1.0908 -1.9235 -1.9205 -2.0429 0.3871 0.3617 -2.0737 -1.2691 2.581 2.3508 1.5048 0.572 -0.2758 -0.4995 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 11 12 14 14 17 18 19 20 11 16 15 16 12 15 17 18 19 20 21 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 523 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371E07B3000400000000000000000000000000000000000304080000000000000B10000001E04100000000C0CC19806330683C004008C02255250008208002020090888010E8CC88D663284B11B94302A6CD1138AA947B4D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(3,4-dimethoxyphenyl)methyl]-2-thioxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-thioxo-7-veratryl-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H19N3O3S/c1-21-13-4-3-10(7-14(13)22-2)8-19-6-5-11-12(9-19)17-16(23)18-15(11)20/h3-4,7H,5-6,8-9H2,1-2H3,(H2,17,18,20,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QYRAPTVITWHXJL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.11471265 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H19N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)CN2CCC3=C(C2)NC(=S)NC3=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)CN2CCC3=C(C2)NC(=S)NC3=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.11471265 23 0 0 0 0 0 0 0 1 -1