6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione

C26H17F2NO6S2 — CID 59240815

IUPAC6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione
SMILESCS(=O)(=O)c1ccc2c(c1)c1oc(=O)c(Sc3cccc(F)c3)c(O)c1c(=O)n2Cc1ccc(F)cc1
InChIInChI=1S/C26H17F2NO6S2/c1-37(33,34)18-9-10-20-19(12-18)23-21(25(31)29(20)13-14-5-7-15(27)8-6-14)22(30)24(26(32)35-23)36-17-4-2-3-16(28)11-17/h2-12,30H,13H2,1H3
InChIKeyQSPXYWDIRHXQAL-UHFFFAOYSA-N
MW541.55 g/mol
LogP4.69
Rot. Bonds5

About 6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione

6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240815) has the molecular formula C26H17F2NO6S2 and a molecular weight of 541.55 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240815
Molecular FormulaC26H17F2NO6S2
Molecular Weight541.55 g/mol
Exact Mass541.05
IUPAC Name6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione
SMILESCS(=O)(=O)c1ccc2c(c1)c1oc(=O)c(Sc3cccc(F)c3)c(O)c1c(=O)n2Cc1ccc(F)cc1
InChIInChI=1S/C26H17F2NO6S2/c1-37(33,34)18-9-10-20-19(12-18)23-21(25(31)29(20)13-14-5-7-15(27)8-6-14)22(30)24(26(32)35-23)36-17-4-2-3-16(28)11-17/h2-12,30H,13H2,1H3
InChIKeyQSPXYWDIRHXQAL-UHFFFAOYSA-N
XLogP4.69
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione (CID 59240815) is 6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione is CS(=O)(=O)c1ccc2c(c1)c1oc(=O)c(Sc3cccc(F)c3)c(O)c1c(=O)n2Cc1ccc(F)cc1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is QSPXYWDIRHXQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2NO6S2/c1-37(33,34)18-9-10-20-19(12-18)23-21(25(31)29(20)13-14-5-7-15(27)8-6-14)22(30)24(26(32)35-23)36-17-4-2-3-16(28)11-17/h2-12,30H,13H2,1H3.
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione?
6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 541.55 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).