3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione

C26H17ClFNO4S2 — CID 59240891

IUPAC3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCSc1ccc2c(c1)c1oc(=O)c(Sc3cccc(Cl)c3)c(O)c1c(=O)n2Cc1ccc(F)cc1
InChIInChI=1S/C26H17ClFNO4S2/c1-34-17-9-10-20-19(12-17)23-21(25(31)29(20)13-14-5-7-16(28)8-6-14)22(30)24(26(32)33-23)35-18-4-2-3-15(27)11-18/h2-12,30H,13H2,1H3
InChIKeyUCRJXBCGBXQZFD-UHFFFAOYSA-N
MW526.01 g/mol
LogP6.53
Rot. Bonds5

About 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione

3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240891) has the molecular formula C26H17ClFNO4S2 and a molecular weight of 526.01 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240891
Molecular FormulaC26H17ClFNO4S2
Molecular Weight526.01 g/mol
Exact Mass525.03
IUPAC Name3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCSc1ccc2c(c1)c1oc(=O)c(Sc3cccc(Cl)c3)c(O)c1c(=O)n2Cc1ccc(F)cc1
InChIInChI=1S/C26H17ClFNO4S2/c1-34-17-9-10-20-19(12-17)23-21(25(31)29(20)13-14-5-7-16(28)8-6-14)22(30)24(26(32)33-23)35-18-4-2-3-15(27)11-18/h2-12,30H,13H2,1H3
InChIKeyUCRJXBCGBXQZFD-UHFFFAOYSA-N
XLogP6.53
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 56.53
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 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 59240891) is 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione is CSc1ccc2c(c1)c1oc(=O)c(Sc3cccc(Cl)c3)c(O)c1c(=O)n2Cc1ccc(F)cc1.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is UCRJXBCGBXQZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFNO4S2/c1-34-17-9-10-20-19(12-17)23-21(25(31)29(20)13-14-5-7-16(28)8-6-14)22(30)24(26(32)33-23)35-18-4-2-3-15(27)11-18/h2-12,30H,13H2,1H3.
What are the key properties of 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione?
3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 526.01 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).