3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione

C25H16BrNO5S — CID 59241153

About 3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione

3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59241153) has the molecular formula C25H16BrNO5S and a molecular weight of 522.38 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione
• PubChem CID: 59241153
• Molecular Formula: C25H16BrNO5S
• Molecular Weight: 522.38 g/mol
• Exact Mass: 520.99
• IUPAC Name: 3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione
• SMILES: COc1cccc(-n2c(=O)c3c(O)c(Sc4cccc(Br)c4)c(=O)oc3c3ccccc32)c1
• InChI: InChI=1S/C25H16BrNO5S/c1-31-16-8-5-7-15(13-16)27-19-11-3-2-10-18(19)22-20(24(27)29)21(28)23(25(30)32-22)33-17-9-4-6-14(26)12-17/h2-13,28H,1H3
• InChIKey: VJLYSQSMQQLXDE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.38
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione?

The IUPAC name of 3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione (CID 59241153) is 3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione.

What is the SMILES notation for 3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione?

The canonical SMILES for 3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione is COc1cccc(-n2c(=O)c3c(O)c(Sc4cccc(Br)c4)c(=O)oc3c3ccccc32)c1.

What is the InChIKey of 3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione?

The InChIKey is VJLYSQSMQQLXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrNO5S/c1-31-16-8-5-7-15(13-16)27-19-11-3-2-10-18(19)22-20(24(27)29)21(28)23(25(30)32-22)33-17-9-4-6-14(26)12-17/h2-13,28H,1H3.

What are the key properties of 3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione?

3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 522.38 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59241153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).