3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione

C27H17BrFNO4S — CID 59240864

IUPAC3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1c(-c2ccccc2)n(-c2cccc(F)c2)c(=O)c2c(O)c(Sc3cccc(Br)c3)c(=O)oc12
InChIInChI=1S/C27H17BrFNO4S/c1-15-22(16-7-3-2-4-8-16)30(19-11-6-10-18(29)14-19)26(32)21-23(31)25(27(33)34-24(15)21)35-20-12-5-9-17(28)13-20/h2-14,31H,1H3
InChIKeyVVGMFPHEOYBFOG-UHFFFAOYSA-N
MW550.41 g/mol
LogP6.68
Rot. Bonds4

About 3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione

3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 59240864) has the molecular formula C27H17BrFNO4S and a molecular weight of 550.41 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID59240864
Molecular FormulaC27H17BrFNO4S
Molecular Weight550.41 g/mol
Exact Mass549.00
IUPAC Name3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1c(-c2ccccc2)n(-c2cccc(F)c2)c(=O)c2c(O)c(Sc3cccc(Br)c3)c(=O)oc12
InChIInChI=1S/C27H17BrFNO4S/c1-15-22(16-7-3-2-4-8-16)30(19-11-6-10-18(29)14-19)26(32)21-23(31)25(27(33)34-24(15)21)35-20-12-5-9-17(28)13-20/h2-14,31H,1H3
InChIKeyVVGMFPHEOYBFOG-UHFFFAOYSA-N
XLogP6.68
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.41
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione (CID 59240864) is 3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione is Cc1c(-c2ccccc2)n(-c2cccc(F)c2)c(=O)c2c(O)c(Sc3cccc(Br)c3)c(=O)oc12.
What is the InChIKey of 3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is VVGMFPHEOYBFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrFNO4S/c1-15-22(16-7-3-2-4-8-16)30(19-11-6-10-18(29)14-19)26(32)21-23(31)25(27(33)34-24(15)21)35-20-12-5-9-17(28)13-20/h2-14,31H,1H3.
What are the key properties of 3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 550.41 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 59240864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).