8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione

C25H14ClF2NO4S — CID 59240813

IUPAC8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1F)c(=O)n(Cc1ccc(F)cc1)c1cc(Cl)ccc21
InChIInChI=1S/C25H14ClF2NO4S/c26-14-7-10-16-18(11-14)29(12-13-5-8-15(27)9-6-13)24(31)20-21(30)23(25(32)33-22(16)20)34-19-4-2-1-3-17(19)28/h1-11,30H,12H2
InChIKeyJGEHQBCNRLAUNO-UHFFFAOYSA-N
MW497.91 g/mol
LogP5.94
Rot. Bonds4

About 8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione

8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240813) has the molecular formula C25H14ClF2NO4S and a molecular weight of 497.91 g/mol. Its IUPAC name is 8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240813
Molecular FormulaC25H14ClF2NO4S
Molecular Weight497.91 g/mol
Exact Mass497.03
IUPAC Name8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1F)c(=O)n(Cc1ccc(F)cc1)c1cc(Cl)ccc21
InChIInChI=1S/C25H14ClF2NO4S/c26-14-7-10-16-18(11-14)29(12-13-5-8-15(27)9-6-13)24(31)20-21(30)23(25(32)33-22(16)20)34-19-4-2-1-3-17(19)28/h1-11,30H,12H2
InChIKeyJGEHQBCNRLAUNO-UHFFFAOYSA-N
XLogP5.94
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.91
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione with MolForge

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Related Compounds

8-Bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 54748988
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
10-(4-Fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-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 59240781
3-(3-Chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240797
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
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
6-[(3-Fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240850
6-[(4-Fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240867

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (CID 59240813) is 8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is O=c1oc2c(c(O)c1Sc1ccccc1F)c(=O)n(Cc1ccc(F)cc1)c1cc(Cl)ccc21.
What is the InChIKey of 8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is JGEHQBCNRLAUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF2NO4S/c26-14-7-10-16-18(11-14)29(12-13-5-8-15(27)9-6-13)24(31)20-21(30)23(25(32)33-22(16)20)34-19-4-2-1-3-17(19)28/h1-11,30H,12H2.
What are the key properties of 8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 497.91 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).