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

C25H15BrFNO4S — CID 59240930

IUPAC3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1Br)c(=O)n(Cc1cccc(F)c1)c1ccccc21
InChIInChI=1S/C25H15BrFNO4S/c26-17-9-2-4-11-19(17)33-23-21(29)20-22(32-25(23)31)16-8-1-3-10-18(16)28(24(20)30)13-14-6-5-7-15(27)12-14/h1-12,29H,13H2
InChIKeyKJPHRKDRSJGTIT-UHFFFAOYSA-N
MW524.37 g/mol
LogP5.91
Rot. Bonds4

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

3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240930) has the molecular formula C25H15BrFNO4S and a molecular weight of 524.37 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240930
Molecular FormulaC25H15BrFNO4S
Molecular Weight524.37 g/mol
Exact Mass522.99
IUPAC Name3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1Br)c(=O)n(Cc1cccc(F)c1)c1ccccc21
InChIInChI=1S/C25H15BrFNO4S/c26-17-9-2-4-11-19(17)33-23-21(29)20-22(32-25(23)31)16-8-1-3-10-18(16)28(24(20)30)13-14-6-5-7-15(27)12-14/h1-12,29H,13H2
InChIKeyKJPHRKDRSJGTIT-UHFFFAOYSA-N
XLogP5.91
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.37
LogP ≤ 55.91
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 3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (CID 59240930) is 3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is O=c1oc2c(c(O)c1Sc1ccccc1Br)c(=O)n(Cc1cccc(F)c1)c1ccccc21.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is KJPHRKDRSJGTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrFNO4S/c26-17-9-2-4-11-19(17)33-23-21(29)20-22(32-25(23)31)16-8-1-3-10-18(16)28(24(20)30)13-14-6-5-7-15(27)12-14/h1-12,29H,13H2.
What are the key properties of 3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 524.37 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).