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

C25H14BrClFNO4S — CID 59241439

IUPAC3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccc(Br)cc1)c(=O)n(Cc1ccc(F)cc1)c1cc(Cl)ccc21
InChIInChI=1S/C25H14BrClFNO4S/c26-14-3-8-17(9-4-14)34-23-21(30)20-22(33-25(23)32)18-10-5-15(27)11-19(18)29(24(20)31)12-13-1-6-16(28)7-2-13/h1-11,30H,12H2
InChIKeyCMWODWAQIDRBCG-UHFFFAOYSA-N
MW558.81 g/mol
LogP6.57
Rot. Bonds4

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

3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59241439) has the molecular formula C25H14BrClFNO4S and a molecular weight of 558.81 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
PubChem CID59241439
Molecular FormulaC25H14BrClFNO4S
Molecular Weight558.81 g/mol
Exact Mass556.95
IUPAC Name3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESO=c1oc2c(c(O)c1Sc1ccc(Br)cc1)c(=O)n(Cc1ccc(F)cc1)c1cc(Cl)ccc21
InChIInChI=1S/C25H14BrClFNO4S/c26-14-3-8-17(9-4-14)34-23-21(30)20-22(33-25(23)32)18-10-5-15(27)11-19(18)29(24(20)31)12-13-1-6-16(28)7-2-13/h1-11,30H,12H2
InChIKeyCMWODWAQIDRBCG-UHFFFAOYSA-N
XLogP6.57
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241009
6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione
CID 59241120
6-benzyl-4-hydroxy-8-methyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241575
6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione
CID 59241211
6-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-8-methylpyrano[3,2-c][1,8]naphthyridine-2,5-dione
CID 59241256
6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione
CID 59241763
3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione
CID 59241367
6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241713
4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241392
3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240930
6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione
CID 59241234
4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241250

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (CID 59241439) is 3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is O=c1oc2c(c(O)c1Sc1ccc(Br)cc1)c(=O)n(Cc1ccc(F)cc1)c1cc(Cl)ccc21.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is CMWODWAQIDRBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrClFNO4S/c26-14-3-8-17(9-4-14)34-23-21(30)20-22(33-25(23)32)18-10-5-15(27)11-19(18)29(24(20)31)12-13-1-6-16(28)7-2-13/h1-11,30H,12H2.
What are the key properties of 3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 558.81 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59241439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).