methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate

C27H19NO7S — CID 59241024

IUPACmethyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate
SMILESCOC(=O)COc1cccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c4ccccc4c3oc2=O)c1
InChIInChI=1S/C27H19NO7S/c1-33-21(29)15-34-17-10-7-11-18(14-17)36-25-23(30)22-24(35-27(25)32)19-12-5-6-13-20(19)28(26(22)31)16-8-3-2-4-9-16/h2-14,30H,15H2,1H3
InChIKeyVHOFSCBCSCFSMJ-UHFFFAOYSA-N
MW501.52 g/mol
LogP4.51
Rot. Bonds6

About methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate

methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate (PubChem CID 59241024) has the molecular formula C27H19NO7S and a molecular weight of 501.52 g/mol. Its IUPAC name is methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate
PubChem CID59241024
Molecular FormulaC27H19NO7S
Molecular Weight501.52 g/mol
Exact Mass501.09
IUPAC Namemethyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate
SMILESCOC(=O)COc1cccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c4ccccc4c3oc2=O)c1
InChIInChI=1S/C27H19NO7S/c1-33-21(29)15-34-17-10-7-11-18(14-17)36-25-23(30)22-24(35-27(25)32)19-12-5-6-13-20(19)28(26(22)31)16-8-3-2-4-9-16/h2-14,30H,15H2,1H3
InChIKeyVHOFSCBCSCFSMJ-UHFFFAOYSA-N
XLogP4.51
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate?
The IUPAC name of methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate (CID 59241024) is methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate.
What is the SMILES notation for methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate?
The canonical SMILES for methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate is COC(=O)COc1cccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c4ccccc4c3oc2=O)c1.
What is the InChIKey of methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate?
The InChIKey is VHOFSCBCSCFSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO7S/c1-33-21(29)15-34-17-10-7-11-18(14-17)36-25-23(30)22-24(35-27(25)32)19-12-5-6-13-20(19)28(26(22)31)16-8-3-2-4-9-16/h2-14,30H,15H2,1H3.
What are the key properties of methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate?
methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate has a molecular weight of 501.52 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate is sourced from PubChem (CID 59241024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).