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

C26H18FNO5S — CID 59240808

IUPAC6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1cccc(Sc2c(O)c3c(=O)n(Cc4cccc(F)c4)c4ccccc4c3oc2=O)c1
InChIInChI=1S/C26H18FNO5S/c1-32-17-8-5-9-18(13-17)34-24-22(29)21-23(33-26(24)31)19-10-2-3-11-20(19)28(25(21)30)14-15-6-4-7-16(27)12-15/h2-13,29H,14H2,1H3
InChIKeyFXTIGWDPTQAQTG-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.16
Rot. Bonds5

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

6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240808) has the molecular formula C26H18FNO5S and a molecular weight of 475.50 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240808
Molecular FormulaC26H18FNO5S
Molecular Weight475.50 g/mol
Exact Mass475.09
IUPAC Name6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1cccc(Sc2c(O)c3c(=O)n(Cc4cccc(F)c4)c4ccccc4c3oc2=O)c1
InChIInChI=1S/C26H18FNO5S/c1-32-17-8-5-9-18(13-17)34-24-22(29)21-23(33-26(24)31)19-10-2-3-11-20(19)28(25(21)30)14-15-6-4-7-16(27)12-15/h2-13,29H,14H2,1H3
InChIKeyFXTIGWDPTQAQTG-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 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 59240808) is 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione is COc1cccc(Sc2c(O)c3c(=O)n(Cc4cccc(F)c4)c4ccccc4c3oc2=O)c1.
What is the InChIKey of 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is FXTIGWDPTQAQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FNO5S/c1-32-17-8-5-9-18(13-17)34-24-22(29)21-23(33-26(24)31)19-10-2-3-11-20(19)28(25(21)30)14-15-6-4-7-16(27)12-15/h2-13,29H,14H2,1H3.
What are the key properties of 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione?
6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[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 6-[(3-fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).