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

C90H75ClF11N11O16S8 — CID 167674081

About (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-[2-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-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-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate (PubChem CID 167674081) has the molecular formula C90H75ClF11N11O16S8 and a molecular weight of 2067.62 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-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-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-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate
• PubChem CID: 167674081
• Molecular Formula: C90H75ClF11N11O16S8
• Molecular Weight: 2067.62 g/mol
• Exact Mass: 2065.27
• IUPAC Name: (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-[2-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate
• SMILES: 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(c1cccc3cccc(C)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)C2
• InChI: InChI=1S/C20H17F3N2O4S2.C19H15F3N2O4S2.C18H15ClN2O2S.C17H15N3O2S.C16H13F5N2O4S2/c1-11-5-3-6-12-7-4-8-13(17(11)12)16-9-15-14(10-28-16)18(25-19(24-15)30-2)29-31(26,27)20(21,22)23;1-29-18-23-15-9-16(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;1-28-15-22-11-6-12(8-4-2-3-5-9(8)13(17)18)26-7-10(11)14(23-15)27-29(24,25)16(19,20)21/h3-8,16H,9-10H2,1-2H3;2-8,16H,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);2-5,12-13H,6-7H2,1H3/t;;15-;;/m..0../s1
• InChIKey: UODXNVQXDPPCLD-NTXYNSTHSA-N
• XLogP: 20.24
• TPSA: 357.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.62
LogP ≤ 5	20.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

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-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-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-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate (CID 167674081) is (7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-[2-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-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-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-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-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate is 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(c1cccc3cccc(C)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)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-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate?

The InChIKey is UODXNVQXDPPCLD-NTXYNSTHSA-N. The full InChI is InChI=1S/C20H17F3N2O4S2.C19H15F3N2O4S2.C18H15ClN2O2S.C17H15N3O2S.C16H13F5N2O4S2/c1-11-5-3-6-12-7-4-8-13(17(11)12)16-9-15-14(10-28-16)18(25-19(24-15)30-2)29-31(26,27)20(21,22)23;1-29-18-23-15-9-16(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;1-28-15-22-11-6-12(8-4-2-3-5-9(8)13(17)18)26-7-10(11)14(23-15)27-29(24,25)16(19,20)21/h3-8,16H,9-10H2,1-2H3;2-8,16H,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);2-5,12-13H,6-7H2,1H3/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-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-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-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate has a molecular weight of 2067.62 g/mol, XLogP of 20.24, 17 rotatable bonds, 2 hydrogen bond donors, and 30 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-(difluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-isoquinolin-4-yl-2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 167674081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).