8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione

C25H14BrClFNO4S — CID 54748988

IUPAC8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccc(Cl)cc1)c(=O)n(Cc1ccc(F)cc1)c1cc(Br)ccc21
InChIInChI=1S/C25H14BrClFNO4S/c26-14-3-10-18-19(11-14)29(12-13-1-6-16(28)7-2-13)24(31)20-21(30)23(25(32)33-22(18)20)34-17-8-4-15(27)5-9-17/h1-11,30H,12H2
InChIKeyOXFOZMBYYGNRJF-UHFFFAOYSA-N
MW558.81 g/mol
LogP6.57
Rot. Bonds4

About 8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione

8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (PubChem CID 54748988) has the molecular formula C25H14BrClFNO4S and a molecular weight of 558.81 g/mol. Its IUPAC name is 8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
PubChem CID54748988
Molecular FormulaC25H14BrClFNO4S
Molecular Weight558.81 g/mol
Exact Mass556.95
IUPAC Name8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccc(Cl)cc1)c(=O)n(Cc1ccc(F)cc1)c1cc(Br)ccc21
InChIInChI=1S/C25H14BrClFNO4S/c26-14-3-10-18-19(11-14)29(12-13-1-6-16(28)7-2-13)24(31)20-21(30)23(25(32)33-22(18)20)34-17-8-4-15(27)5-9-17/h1-11,30H,12H2
InChIKeyOXFOZMBYYGNRJF-UHFFFAOYSA-N
XLogP6.57
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (CID 54748988) is 8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is O=c1oc2c(c(O)c1Sc1ccc(Cl)cc1)c(=O)n(Cc1ccc(F)cc1)c1cc(Br)ccc21.
What is the InChIKey of 8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is OXFOZMBYYGNRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrClFNO4S/c26-14-3-10-18-19(11-14)29(12-13-1-6-16(28)7-2-13)24(31)20-21(30)23(25(32)33-22(18)20)34-17-8-4-15(27)5-9-17/h1-11,30H,12H2.
What are the key properties of 8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 558.81 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 54748988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).