3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione

C26H16F3NO6S2 — CID 59240796

IUPAC3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione
SMILESCS(=O)(=O)c1ccc2c3oc(=O)c(Sc4ccc(F)cc4F)c(O)c3c(=O)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C26H16F3NO6S2/c1-38(34,35)16-7-8-17-19(11-16)30(12-13-2-4-14(27)5-3-13)25(32)21-22(31)24(26(33)36-23(17)21)37-20-9-6-15(28)10-18(20)29/h2-11,31H,12H2,1H3
InChIKeyRCYDKJPCROZXON-UHFFFAOYSA-N
MW559.54 g/mol
LogP4.83
Rot. Bonds5

About 3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione

3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240796) has the molecular formula C26H16F3NO6S2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240796
Molecular FormulaC26H16F3NO6S2
Molecular Weight559.54 g/mol
Exact Mass559.04
IUPAC Name3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione
SMILESCS(=O)(=O)c1ccc2c3oc(=O)c(Sc4ccc(F)cc4F)c(O)c3c(=O)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C26H16F3NO6S2/c1-38(34,35)16-7-8-17-19(11-16)30(12-13-2-4-14(27)5-3-13)25(32)21-22(31)24(26(33)36-23(17)21)37-20-9-6-15(28)10-18(20)29/h2-11,31H,12H2,1H3
InChIKeyRCYDKJPCROZXON-UHFFFAOYSA-N
XLogP4.83
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 54.83
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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Related Compounds

3-(3-Fluorophenyl)sulfanyl-4-hydroxy-6-[(2-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione
CID 59240738
10-(4-Fluorophenyl)-6-hydroxy-5-(4-methylphenyl)sulfanyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione
CID 59240754
8-Chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240764
8-Chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240778
3-(3-Chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240797
6-[(3-Fluorophenyl)methyl]-4-hydroxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240808
6-[(4-Fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione
CID 59240809
6-[(4-Fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-9-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione
CID 59240815
4-Hydroxy-6-phenyl-3-(2,3,5,6-tetrafluorophenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240816
6-[(3-Fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-9-morpholin-4-ylpyrano[3,2-c]quinoline-2,5-dione
CID 59240817
3-(2-Aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240823
3-(4-Chlorophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240828

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione (CID 59240796) is 3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione is CS(=O)(=O)c1ccc2c3oc(=O)c(Sc4ccc(F)cc4F)c(O)c3c(=O)n(Cc3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is RCYDKJPCROZXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3NO6S2/c1-38(34,35)16-7-8-17-19(11-16)30(12-13-2-4-14(27)5-3-13)25(32)21-22(31)24(26(33)36-23(17)21)37-20-9-6-15(28)10-18(20)29/h2-11,31H,12H2,1H3.
What are the key properties of 3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione?
3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 559.54 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).