4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione

C26H19NO5S — CID 59241392

IUPAC4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccc(Cn2c(=O)c3c(O)c(Sc4ccccc4)c(=O)oc3c3ccccc32)cc1
InChIInChI=1S/C26H19NO5S/c1-31-17-13-11-16(12-14-17)15-27-20-10-6-5-9-19(20)23-21(25(27)29)22(28)24(26(30)32-23)33-18-7-3-2-4-8-18/h2-14,28H,15H2,1H3
InChIKeyGUIUFGPSFADMQX-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.02
Rot. Bonds5

About 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione

4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59241392) has the molecular formula C26H19NO5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59241392
Molecular FormulaC26H19NO5S
Molecular Weight457.51 g/mol
Exact Mass457.10
IUPAC Name4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccc(Cn2c(=O)c3c(O)c(Sc4ccccc4)c(=O)oc3c3ccccc32)cc1
InChIInChI=1S/C26H19NO5S/c1-31-17-13-11-16(12-14-17)15-27-20-10-6-5-9-19(20)23-21(25(27)29)22(28)24(26(30)32-23)33-18-7-3-2-4-8-18/h2-14,28H,15H2,1H3
InChIKeyGUIUFGPSFADMQX-UHFFFAOYSA-N
XLogP5.02
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.02
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 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 59241392) is 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione is COc1ccc(Cn2c(=O)c3c(O)c(Sc4ccccc4)c(=O)oc3c3ccccc32)cc1.
What is the InChIKey of 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is GUIUFGPSFADMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO5S/c1-31-17-13-11-16(12-14-17)15-27-20-10-6-5-9-19(20)23-21(25(27)29)22(28)24(26(30)32-23)33-18-7-3-2-4-8-18/h2-14,28H,15H2,1H3.
What are the key properties of 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione?
4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 457.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59241392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).