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

C26H18FNO5S — CID 59240738

IUPAC3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccccc1Cn1c(=O)c2c(O)c(Sc3cccc(F)c3)c(=O)oc2c2ccccc21
InChIInChI=1S/C26H18FNO5S/c1-32-20-12-5-2-7-15(20)14-28-19-11-4-3-10-18(19)23-21(25(28)30)22(29)24(26(31)33-23)34-17-9-6-8-16(27)13-17/h2-13,29H,14H2,1H3
InChIKeyWDQWCAKPGKFORT-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.16
Rot. Bonds5

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

3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240738) has the molecular formula C26H18FNO5S and a molecular weight of 475.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240738
Molecular FormulaC26H18FNO5S
Molecular Weight475.50 g/mol
Exact Mass475.09
IUPAC Name3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccccc1Cn1c(=O)c2c(O)c(Sc3cccc(F)c3)c(=O)oc2c2ccccc21
InChIInChI=1S/C26H18FNO5S/c1-32-20-12-5-2-7-15(20)14-28-19-11-4-3-10-18(19)23-21(25(28)30)22(29)24(26(31)33-23)34-17-9-6-8-16(27)13-17/h2-13,29H,14H2,1H3
InChIKeyWDQWCAKPGKFORT-UHFFFAOYSA-N
XLogP5.16
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.16
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-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione (CID 59240738) is 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione is COc1ccccc1Cn1c(=O)c2c(O)c(Sc3cccc(F)c3)c(=O)oc2c2ccccc21.
What is the InChIKey of 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is WDQWCAKPGKFORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FNO5S/c1-32-20-12-5-2-7-15(20)14-28-19-11-4-3-10-18(19)23-21(25(28)30)22(29)24(26(31)33-23)34-17-9-6-8-16(27)13-17/h2-13,29H,14H2,1H3.
What are the key properties of 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione?
3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 475.50 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).