6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione

C26H18ClNO4S — CID 59241211

IUPAC6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione
SMILESCc1ccc2c3oc(=O)c(Sc4cccc(Cl)c4)c(O)c3c(=O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C26H18ClNO4S/c1-15-10-11-19-20(12-15)28(14-16-6-3-2-4-7-16)25(30)21-22(29)24(26(31)32-23(19)21)33-18-9-5-8-17(27)13-18/h2-13,29H,14H2,1H3
InChIKeyVITIMKXSFFYYDF-UHFFFAOYSA-N
MW475.95 g/mol
LogP5.97
Rot. Bonds4

About 6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione

6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59241211) has the molecular formula C26H18ClNO4S and a molecular weight of 475.95 g/mol. Its IUPAC name is 6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59241211
Molecular FormulaC26H18ClNO4S
Molecular Weight475.95 g/mol
Exact Mass475.06
IUPAC Name6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione
SMILESCc1ccc2c3oc(=O)c(Sc4cccc(Cl)c4)c(O)c3c(=O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C26H18ClNO4S/c1-15-10-11-19-20(12-15)28(14-16-6-3-2-4-7-16)25(30)21-22(29)24(26(31)32-23(19)21)33-18-9-5-8-17(27)13-18/h2-13,29H,14H2,1H3
InChIKeyVITIMKXSFFYYDF-UHFFFAOYSA-N
XLogP5.97
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.95
LogP ≤ 55.97
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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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione (CID 59241211) is 6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione is Cc1ccc2c3oc(=O)c(Sc4cccc(Cl)c4)c(O)c3c(=O)n(Cc3ccccc3)c2c1.
What is the InChIKey of 6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is VITIMKXSFFYYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClNO4S/c1-15-10-11-19-20(12-15)28(14-16-6-3-2-4-7-16)25(30)21-22(29)24(26(31)32-23(19)21)33-18-9-5-8-17(27)13-18/h2-13,29H,14H2,1H3.
What are the key properties of 6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione?
6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 475.95 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59241211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).