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

C26H17F2NO6S2 — CID 59241120

IUPAC6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione
SMILESCS(=O)(=O)c1ccc2c3oc(=O)c(Sc4ccccc4F)c(O)c3c(=O)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C26H17F2NO6S2/c1-37(33,34)16-10-11-17-19(12-16)29(13-14-6-8-15(27)9-7-14)25(31)21-22(30)24(26(32)35-23(17)21)36-20-5-3-2-4-18(20)28/h2-12,30H,13H2,1H3
InChIKeyMEGRRHYXBBWUQP-UHFFFAOYSA-N
MW541.55 g/mol
LogP4.69
Rot. Bonds5

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

6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59241120) has the molecular formula C26H17F2NO6S2 and a molecular weight of 541.55 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59241120
Molecular FormulaC26H17F2NO6S2
Molecular Weight541.55 g/mol
Exact Mass541.05
IUPAC Name6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione
SMILESCS(=O)(=O)c1ccc2c3oc(=O)c(Sc4ccccc4F)c(O)c3c(=O)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C26H17F2NO6S2/c1-37(33,34)16-10-11-17-19(12-16)29(13-14-6-8-15(27)9-7-14)25(31)21-22(30)24(26(32)35-23(17)21)36-20-5-3-2-4-18(20)28/h2-12,30H,13H2,1H3
InChIKeyMEGRRHYXBBWUQP-UHFFFAOYSA-N
XLogP4.69
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241009
3-(4-bromophenyl)sulfanyl-8-chloro-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59241439
3-(2-bromophenyl)sulfanyl-6-[(3-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240930
6-benzyl-4-hydroxy-8-methyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241575
9-benzyl-5-(2-bromophenyl)sulfanyl-6-hydroxy-3,13,15-trioxa-9-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),5,10,12(16)-pentaene-4,8-dione
CID 59241210
3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione
CID 59240966
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-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-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241392
6-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-8-methylpyrano[3,2-c][1,8]naphthyridine-2,5-dione
CID 59241256
4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241250
6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione
CID 59241763

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione (CID 59241120) is 6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione is CS(=O)(=O)c1ccc2c3oc(=O)c(Sc4ccccc4F)c(O)c3c(=O)n(Cc3ccc(F)cc3)c2c1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is MEGRRHYXBBWUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2NO6S2/c1-37(33,34)16-10-11-17-19(12-16)29(13-14-6-8-15(27)9-7-14)25(31)21-22(30)24(26(32)35-23(17)21)36-20-5-3-2-4-18(20)28/h2-12,30H,13H2,1H3.
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione?
6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 541.55 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59241120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).