4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione

C25H17NO6S — CID 59240844

IUPAC4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccc2c3oc(=O)c(Sc4cccc(O)c4)c(O)c3c(=O)n(-c3ccccc3)c2c1
InChIInChI=1S/C25H17NO6S/c1-31-16-10-11-18-19(13-16)26(14-6-3-2-4-7-14)24(29)20-21(28)23(25(30)32-22(18)20)33-17-9-5-8-15(27)12-17/h2-13,27-28H,1H3
InChIKeyOIVUNBWMMKPDMF-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.67
Rot. Bonds4

About 4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione

4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240844) has the molecular formula C25H17NO6S and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240844
Molecular FormulaC25H17NO6S
Molecular Weight459.48 g/mol
Exact Mass459.08
IUPAC Name4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccc2c3oc(=O)c(Sc4cccc(O)c4)c(O)c3c(=O)n(-c3ccccc3)c2c1
InChIInChI=1S/C25H17NO6S/c1-31-16-10-11-18-19(13-16)26(14-6-3-2-4-7-14)24(29)20-21(28)23(25(30)32-22(18)20)33-17-9-5-8-15(27)12-17/h2-13,27-28H,1H3
InChIKeyOIVUNBWMMKPDMF-UHFFFAOYSA-N
XLogP4.67
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione (CID 59240844) is 4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione is COc1ccc2c3oc(=O)c(Sc4cccc(O)c4)c(O)c3c(=O)n(-c3ccccc3)c2c1.
What is the InChIKey of 4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is OIVUNBWMMKPDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO6S/c1-31-16-10-11-18-19(13-16)26(14-6-3-2-4-7-14)24(29)20-21(28)23(25(30)32-22(18)20)33-17-9-5-8-15(27)12-17/h2-13,27-28H,1H3.
What are the key properties of 4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione?
4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 459.48 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).