3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione

C27H17BrFNO5S — CID 59240924

IUPAC3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione
SMILESCOc1ccc(-n2c(-c3ccc(F)cc3)cc3oc(=O)c(Sc4ccccc4Br)c(O)c3c2=O)cc1
InChIInChI=1S/C27H17BrFNO5S/c1-34-18-12-10-17(11-13-18)30-20(15-6-8-16(29)9-7-15)14-21-23(26(30)32)24(31)25(27(33)35-21)36-22-5-3-2-4-19(22)28/h2-14,31H,1H3
InChIKeyRMOMJQGFYBKXKY-UHFFFAOYSA-N
MW566.40 g/mol
LogP6.38
Rot. Bonds5

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

3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione (PubChem CID 59240924) has the molecular formula C27H17BrFNO5S and a molecular weight of 566.40 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione
PubChem CID59240924
Molecular FormulaC27H17BrFNO5S
Molecular Weight566.40 g/mol
Exact Mass565.00
IUPAC Name3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione
SMILESCOc1ccc(-n2c(-c3ccc(F)cc3)cc3oc(=O)c(Sc4ccccc4Br)c(O)c3c2=O)cc1
InChIInChI=1S/C27H17BrFNO5S/c1-34-18-12-10-17(11-13-18)30-20(15-6-8-16(29)9-7-15)14-21-23(26(30)32)24(31)25(27(33)35-21)36-22-5-3-2-4-19(22)28/h2-14,31H,1H3
InChIKeyRMOMJQGFYBKXKY-UHFFFAOYSA-N
XLogP6.38
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.40
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione (CID 59240924) is 3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione is COc1ccc(-n2c(-c3ccc(F)cc3)cc3oc(=O)c(Sc4ccccc4Br)c(O)c3c2=O)cc1.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is RMOMJQGFYBKXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrFNO5S/c1-34-18-12-10-17(11-13-18)30-20(15-6-8-16(29)9-7-15)14-21-23(26(30)32)24(31)25(27(33)35-21)36-22-5-3-2-4-19(22)28/h2-14,31H,1H3.
What are the key properties of 3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione?
3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 566.40 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)pyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 59240924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).