3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione

C102H76BrF7N4O18S4 — CID 161300769

About 3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione

3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 161300769) has the molecular formula C102H76BrF7N4O18S4 and a molecular weight of 1986.90 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
• PubChem CID: 161300769
• Molecular Formula: C102H76BrF7N4O18S4
• Molecular Weight: 1986.90 g/mol
• Exact Mass: 1984.31
• IUPAC Name: 3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
• SMILES: COc1cccc(Cn2c(=O)c3c(O)c(Sc4cccc(C(F)(F)F)c4)c(=O)oc3c3ccccc32)c1.COc1cccc(Sc2c(O)c3c(=O)n(C(C)C)c(-c4ccccc4)c(C)c3oc2=O)c1.Cc1c(-c2ccccc2)n(C(C)C)c(=O)c2c(O)c(Sc3cccc(C(F)(F)F)c3)c(=O)oc12.O=c1oc2c(c(O)c1Sc1cccc(Br)c1)c(=O)n(Cc1ccccc1F)c1ccccc21
• InChI: InChI=1S/C27H18F3NO5S.C25H15BrFNO4S.C25H20F3NO4S.C25H23NO5S/c1-35-17-8-4-6-15(12-17)14-31-20-11-3-2-10-19(20)23-21(25(31)33)22(32)24(26(34)36-23)37-18-9-5-7-16(13-18)27(28,29)30;26-15-7-5-8-16(12-15)33-23-21(29)20-22(32-25(23)31)17-9-2-4-11-19(17)28(24(20)30)13-14-6-1-3-10-18(14)27;1-13(2)29-19(15-8-5-4-6-9-15)14(3)21-18(23(29)31)20(30)22(24(32)33-21)34-17-11-7-10-16(12-17)25(26,27)28;1-14(2)26-20(16-9-6-5-7-10-16)15(3)22-19(24(26)28)21(27)23(25(29)31-22)32-18-12-8-11-17(13-18)30-4/h2-13,32H,14H2,1H3;1-12,29H,13H2;4-13,30H,1-3H3;5-14,27H,1-4H3
• InChIKey: VHOSVDSPDLVVLE-UHFFFAOYSA-N
• XLogP: 23.72
• TPSA: 308.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1986.90
LogP ≤ 5	23.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?

The IUPAC name of 3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione (CID 161300769) is 3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione.

What is the SMILES notation for 3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?

The canonical SMILES for 3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione is COc1cccc(Cn2c(=O)c3c(O)c(Sc4cccc(C(F)(F)F)c4)c(=O)oc3c3ccccc32)c1.COc1cccc(Sc2c(O)c3c(=O)n(C(C)C)c(-c4ccccc4)c(C)c3oc2=O)c1.Cc1c(-c2ccccc2)n(C(C)C)c(=O)c2c(O)c(Sc3cccc(C(F)(F)F)c3)c(=O)oc12.O=c1oc2c(c(O)c1Sc1cccc(Br)c1)c(=O)n(Cc1ccccc1F)c1ccccc21.

What is the InChIKey of 3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?

The InChIKey is VHOSVDSPDLVVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3NO5S.C25H15BrFNO4S.C25H20F3NO4S.C25H23NO5S/c1-35-17-8-4-6-15(12-17)14-31-20-11-3-2-10-19(20)23-21(25(31)33)22(32)24(26(34)36-23)37-18-9-5-7-16(13-18)27(28,29)30;26-15-7-5-8-16(12-15)33-23-21(29)20-22(32-25(23)31)17-9-2-4-11-19(17)28(24(20)30)13-14-6-1-3-10-18(14)27;1-13(2)29-19(15-8-5-4-6-9-15)14(3)21-18(23(29)31)20(30)22(24(32)33-21)34-17-11-7-10-16(12-17)25(26,27)28;1-14(2)26-20(16-9-6-5-7-10-16)15(3)22-19(24(26)28)21(27)23(25(29)31-22)32-18-12-8-11-17(13-18)30-4/h2-13,32H,14H2,1H3;1-12,29H,13H2;4-13,30H,1-3H3;5-14,27H,1-4H3.

What are the key properties of 3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?

3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 1986.90 g/mol, XLogP of 23.72, 18 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-6-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;4-hydroxy-3-(3-methoxyphenyl)sulfanyl-8-methyl-7-phenyl-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione;4-hydroxy-8-methyl-7-phenyl-6-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 161300769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).