3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione

C25H16FNO5S — CID 59240966

IUPAC3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccc2c3oc(=O)c(Sc4ccccc4F)c(O)c3c(=O)n(-c3ccccc3)c2c1
InChIInChI=1S/C25H16FNO5S/c1-31-15-11-12-16-18(13-15)27(14-7-3-2-4-8-14)24(29)20-21(28)23(25(30)32-22(16)20)33-19-10-6-5-9-17(19)26/h2-13,28H,1H3
InChIKeyRJDIVYHNIHOZQE-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.10
Rot. Bonds4

About 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione

3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240966) has the molecular formula C25H16FNO5S and a molecular weight of 461.47 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240966
Molecular FormulaC25H16FNO5S
Molecular Weight461.47 g/mol
Exact Mass461.07
IUPAC Name3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccc2c3oc(=O)c(Sc4ccccc4F)c(O)c3c(=O)n(-c3ccccc3)c2c1
InChIInChI=1S/C25H16FNO5S/c1-31-15-11-12-16-18(13-15)27(14-7-3-2-4-8-14)24(29)20-21(28)23(25(30)32-22(16)20)33-19-10-6-5-9-17(19)26/h2-13,28H,1H3
InChIKeyRJDIVYHNIHOZQE-UHFFFAOYSA-N
XLogP5.10
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione (CID 59240966) is 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione is COc1ccc2c3oc(=O)c(Sc4ccccc4F)c(O)c3c(=O)n(-c3ccccc3)c2c1.
What is the InChIKey of 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is RJDIVYHNIHOZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FNO5S/c1-31-15-11-12-16-18(13-15)27(14-7-3-2-4-8-14)24(29)20-21(28)23(25(30)32-22(16)20)33-19-10-6-5-9-17(19)26/h2-13,28H,1H3.
What are the key properties of 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione?
3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 461.47 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).