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

C27H18FNO5S — CID 59241370

IUPAC3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione
SMILESCOc1cccc(-n2c(-c3ccccc3)cc3oc(=O)c(Sc4ccc(F)cc4)c(O)c3c2=O)c1
InChIInChI=1S/C27H18FNO5S/c1-33-19-9-5-8-18(14-19)29-21(16-6-3-2-4-7-16)15-22-23(26(29)31)24(30)25(27(32)34-22)35-20-12-10-17(28)11-13-20/h2-15,30H,1H3
InChIKeyWLTCESMZHOICHX-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.62
Rot. Bonds5

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

3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 59241370) has the molecular formula C27H18FNO5S and a molecular weight of 487.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID59241370
Molecular FormulaC27H18FNO5S
Molecular Weight487.51 g/mol
Exact Mass487.09
IUPAC Name3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione
SMILESCOc1cccc(-n2c(-c3ccccc3)cc3oc(=O)c(Sc4ccc(F)cc4)c(O)c3c2=O)c1
InChIInChI=1S/C27H18FNO5S/c1-33-19-9-5-8-18(14-19)29-21(16-6-3-2-4-7-16)15-22-23(26(29)31)24(30)25(27(32)34-22)35-20-12-10-17(28)11-13-20/h2-15,30H,1H3
InChIKeyWLTCESMZHOICHX-UHFFFAOYSA-N
XLogP5.62
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione (CID 59241370) is 3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione is COc1cccc(-n2c(-c3ccccc3)cc3oc(=O)c(Sc4ccc(F)cc4)c(O)c3c2=O)c1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is WLTCESMZHOICHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FNO5S/c1-33-19-9-5-8-18(14-19)29-21(16-6-3-2-4-7-16)15-22-23(26(29)31)24(30)25(27(32)34-22)35-20-12-10-17(28)11-13-20/h2-15,30H,1H3.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 487.51 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 59241370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).