(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate

C84H70ClF10N11O14S7 — CID 167709469

About (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate

(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 167709469) has the molecular formula C84H70ClF10N11O14S7 and a molecular weight of 1907.45 g/mol. Its IUPAC name is (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
• PubChem CID: 167709469
• Molecular Formula: C84H70ClF10N11O14S7
• Molecular Weight: 1907.45 g/mol
• Exact Mass: 1905.27
• IUPAC Name: (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
• SMILES: CSc1nc2c(c(=O)[nH]1)COC(c1ccccc1F)C2.CSc1nc2c(c(=O)[nH]1)COC(c1cncc3ccccc13)C2.CSc1nc2c(c(=O)[nH]1)CO[C@H](c1cccc3cccc(Cl)c13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3ccccc13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1C(F)(F)F)C2
• InChI: InChI=1S/C19H15F3N2O4S2.C18H15ClN2O2S.C17H15N3O2S.C16H12F6N2O4S2.C14H13FN2O2S/c1-29-18-23-15-9-16(13-8-4-6-11-5-2-3-7-12(11)13)27-10-14(15)17(24-18)28-30(25,26)19(20,21)22;1-24-18-20-14-8-15(23-9-12(14)17(22)21-18)11-6-2-4-10-5-3-7-13(19)16(10)11;1-23-17-19-14-6-15(22-9-13(14)16(21)20-17)12-8-18-7-10-4-2-3-5-11(10)12;1-29-14-23-11-6-12(8-4-2-3-5-10(8)15(17,18)19)27-7-9(11)13(24-14)28-30(25,26)16(20,21)22;1-20-14-16-11-6-12(8-4-2-3-5-10(8)15)19-7-9(11)13(18)17-14/h2-8,16H,9-10H2,1H3;2-7,15H,8-9H2,1H3,(H,20,21,22);2-5,7-8,15H,6,9H2,1H3,(H,19,20,21);2-5,12H,6-7H2,1H3;2-5,12H,6-7H2,1H3,(H,16,17,18)/t;15-;;;/m.0.../s1
• InChIKey: ZPFVIQDGBLJWIE-MRIILSCHSA-N
• XLogP: 18.07
• TPSA: 334.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1907.45
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

The IUPAC name of (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (CID 167709469) is (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.

What is the SMILES notation for (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

The canonical SMILES for (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is CSc1nc2c(c(=O)[nH]1)COC(c1ccccc1F)C2.CSc1nc2c(c(=O)[nH]1)COC(c1cncc3ccccc13)C2.CSc1nc2c(c(=O)[nH]1)CO[C@H](c1cccc3cccc(Cl)c13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3ccccc13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1C(F)(F)F)C2.

What is the InChIKey of (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

The InChIKey is ZPFVIQDGBLJWIE-MRIILSCHSA-N. The full InChI is InChI=1S/C19H15F3N2O4S2.C18H15ClN2O2S.C17H15N3O2S.C16H12F6N2O4S2.C14H13FN2O2S/c1-29-18-23-15-9-16(13-8-4-6-11-5-2-3-7-12(11)13)27-10-14(15)17(24-18)28-30(25,26)19(20,21)22;1-24-18-20-14-8-15(23-9-12(14)17(22)21-18)11-6-2-4-10-5-3-7-13(19)16(10)11;1-23-17-19-14-6-15(22-9-13(14)16(21)20-17)12-8-18-7-10-4-2-3-5-11(10)12;1-29-14-23-11-6-12(8-4-2-3-5-10(8)15(17,18)19)27-7-9(11)13(24-14)28-30(25,26)16(20,21)22;1-20-14-16-11-6-12(8-4-2-3-5-10(8)15)19-7-9(11)13(18)17-14/h2-8,16H,9-10H2,1H3;2-7,15H,8-9H2,1H3,(H,20,21,22);2-5,7-8,15H,6,9H2,1H3,(H,19,20,21);2-5,12H,6-7H2,1H3;2-5,12H,6-7H2,1H3,(H,16,17,18)/t;15-;;;/m.0.../s1.

What are the key properties of (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate has a molecular weight of 1907.45 g/mol, XLogP of 18.07, 14 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(2-fluorophenyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 167709469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).