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

C28H20ClNO5S — CID 59240956

IUPAC3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione
SMILESCOc1cccc(-n2c(-c3ccccc3)c(C)c3oc(=O)c(Sc4cccc(Cl)c4)c(O)c3c2=O)c1
InChIInChI=1S/C28H20ClNO5S/c1-16-23(17-8-4-3-5-9-17)30(19-11-7-12-20(15-19)34-2)27(32)22-24(31)26(28(33)35-25(16)22)36-21-13-6-10-18(29)14-21/h3-15,31H,1-2H3
InChIKeyKRXIJDVREGFEQN-UHFFFAOYSA-N
MW517.99 g/mol
LogP6.44
Rot. Bonds5

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

3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 59240956) has the molecular formula C28H20ClNO5S and a molecular weight of 517.99 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID59240956
Molecular FormulaC28H20ClNO5S
Molecular Weight517.99 g/mol
Exact Mass517.08
IUPAC Name3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione
SMILESCOc1cccc(-n2c(-c3ccccc3)c(C)c3oc(=O)c(Sc4cccc(Cl)c4)c(O)c3c2=O)c1
InChIInChI=1S/C28H20ClNO5S/c1-16-23(17-8-4-3-5-9-17)30(19-11-7-12-20(15-19)34-2)27(32)22-24(31)26(28(33)35-25(16)22)36-21-13-6-10-18(29)14-21/h3-15,31H,1-2H3
InChIKeyKRXIJDVREGFEQN-UHFFFAOYSA-N
XLogP6.44
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.99
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione (CID 59240956) is 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione is COc1cccc(-n2c(-c3ccccc3)c(C)c3oc(=O)c(Sc4cccc(Cl)c4)c(O)c3c2=O)c1.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is KRXIJDVREGFEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNO5S/c1-16-23(17-8-4-3-5-9-17)30(19-11-7-12-20(15-19)34-2)27(32)22-24(31)26(28(33)35-25(16)22)36-21-13-6-10-18(29)14-21/h3-15,31H,1-2H3.
What are the key properties of 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 517.99 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 59240956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).