4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione

C27H19NO4S — CID 59241148

IUPAC4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1cccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c(-c4ccccc4)cc3oc2=O)c1
InChIInChI=1S/C27H19NO4S/c1-17-9-8-14-20(15-17)33-25-24(29)23-22(32-27(25)31)16-21(18-10-4-2-5-11-18)28(26(23)30)19-12-6-3-7-13-19/h2-16,29H,1H3
InChIKeyHPCRJIQYOKFHDJ-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.78
Rot. Bonds4

About 4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione

4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 59241148) has the molecular formula C27H19NO4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID59241148
Molecular FormulaC27H19NO4S
Molecular Weight453.52 g/mol
Exact Mass453.10
IUPAC Name4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1cccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c(-c4ccccc4)cc3oc2=O)c1
InChIInChI=1S/C27H19NO4S/c1-17-9-8-14-20(15-17)33-25-24(29)23-22(32-27(25)31)16-21(18-10-4-2-5-11-18)28(26(23)30)19-12-6-3-7-13-19/h2-16,29H,1H3
InChIKeyHPCRJIQYOKFHDJ-UHFFFAOYSA-N
XLogP5.78
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione (CID 59241148) is 4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione is Cc1cccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c(-c4ccccc4)cc3oc2=O)c1.
What is the InChIKey of 4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is HPCRJIQYOKFHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO4S/c1-17-9-8-14-20(15-17)33-25-24(29)23-22(32-27(25)31)16-21(18-10-4-2-5-11-18)28(26(23)30)19-12-6-3-7-13-19/h2-16,29H,1H3.
What are the key properties of 4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione?
4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 453.52 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylphenyl)sulfanyl-6,7-diphenylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 59241148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).