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

C26H17NO6S — CID 59241481

IUPACmethyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c4ccccc4c3oc2=O)c1
InChIInChI=1S/C26H17NO6S/c1-32-25(30)15-8-7-11-17(14-15)34-23-21(28)20-22(33-26(23)31)18-12-5-6-13-19(18)27(24(20)29)16-9-3-2-4-10-16/h2-14,28H,1H3
InChIKeyPMOMKFLYRMBYPG-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.74
Rot. Bonds4

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

methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate (PubChem CID 59241481) has the molecular formula C26H17NO6S and a molecular weight of 471.49 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate
PubChem CID59241481
Molecular FormulaC26H17NO6S
Molecular Weight471.49 g/mol
Exact Mass471.08
IUPAC Namemethyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c4ccccc4c3oc2=O)c1
InChIInChI=1S/C26H17NO6S/c1-32-25(30)15-8-7-11-17(14-15)34-23-21(28)20-22(33-26(23)31)18-12-5-6-13-19(18)27(24(20)29)16-9-3-2-4-10-16/h2-14,28H,1H3
InChIKeyPMOMKFLYRMBYPG-UHFFFAOYSA-N
XLogP4.74
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-6-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate;methyl 4-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate
CID 161134870
methyl 2-[3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylphenoxy]acetate
CID 59241024
3-(3-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyrano[3,2-c]quinoline-2,5-dione
CID 59241153
4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione
CID 59240844
3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione
CID 59240966
3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione
CID 59241367
3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione
CID 59240956
methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate
CID 66765346
methyl 9-phenylcarbazole-3-carboxylate
CID 164892004
4-hydroxy-1-phenyl-3-phenylsulfanylquinolin-2-one
CID 54685600
6-cyclopentyl-4-hydroxy-3-(4-methylphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241231
6-benzyl-3-(3-chlorophenyl)sulfanyl-4-hydroxy-8-methylpyrano[3,2-c]quinoline-2,5-dione
CID 59241211

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate?
The IUPAC name of methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate (CID 59241481) is methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate?
The canonical SMILES for methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate is COC(=O)c1cccc(Sc2c(O)c3c(=O)n(-c4ccccc4)c4ccccc4c3oc2=O)c1.
What is the InChIKey of methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate?
The InChIKey is PMOMKFLYRMBYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO6S/c1-32-25(30)15-8-7-11-17(14-15)34-23-21(28)20-22(33-26(23)31)18-12-5-6-13-19(18)27(24(20)29)16-9-3-2-4-10-16/h2-14,28H,1H3.
What are the key properties of methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate?
methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate has a molecular weight of 471.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate is sourced from PubChem (CID 59241481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).