6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione

C27H20FNO6S — CID 59240741

IUPAC6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1cccc(Sc2c(O)c3c(=O)n(Cc4cccc(F)c4)c4cc(OC)ccc4c3oc2=O)c1
InChIInChI=1S/C27H20FNO6S/c1-33-17-7-4-8-19(12-17)36-25-23(30)22-24(35-27(25)32)20-10-9-18(34-2)13-21(20)29(26(22)31)14-15-5-3-6-16(28)11-15/h3-13,30H,14H2,1-2H3
InChIKeyWHRBXIYHMFZKOR-UHFFFAOYSA-N
MW505.52 g/mol
LogP5.17
Rot. Bonds6

About 6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione

6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240741) has the molecular formula C27H20FNO6S and a molecular weight of 505.52 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240741
Molecular FormulaC27H20FNO6S
Molecular Weight505.52 g/mol
Exact Mass505.10
IUPAC Name6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1cccc(Sc2c(O)c3c(=O)n(Cc4cccc(F)c4)c4cc(OC)ccc4c3oc2=O)c1
InChIInChI=1S/C27H20FNO6S/c1-33-17-7-4-8-19(12-17)36-25-23(30)22-24(35-27(25)32)20-10-9-18(34-2)13-21(20)29(26(22)31)14-15-5-3-6-16(28)11-15/h3-13,30H,14H2,1-2H3
InChIKeyWHRBXIYHMFZKOR-UHFFFAOYSA-N
XLogP5.17
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 59240741) is 6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione is COc1cccc(Sc2c(O)c3c(=O)n(Cc4cccc(F)c4)c4cc(OC)ccc4c3oc2=O)c1.
What is the InChIKey of 6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is WHRBXIYHMFZKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNO6S/c1-33-17-7-4-8-19(12-17)36-25-23(30)22-24(35-27(25)32)20-10-9-18(34-2)13-21(20)29(26(22)31)14-15-5-3-6-16(28)11-15/h3-13,30H,14H2,1-2H3.
What are the key properties of 6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione?
6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 505.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methyl]-4-hydroxy-8-methoxy-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).