methyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate

C22H17NO4S — CID 138966550

IUPACmethyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate
SMILESCOC(=O)c1cc(=O)n(C)c2cc(-c3ccc(Oc4ccccc4)cc3)sc12
InChIInChI=1S/C22H17NO4S/c1-23-18-13-19(28-21(18)17(12-20(23)24)22(25)26-2)14-8-10-16(11-9-14)27-15-6-4-3-5-7-15/h3-13H,1-2H3
InChIKeyAMMUBHYZUSLKIP-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.85
Rot. Bonds4

About methyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate

methyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate (PubChem CID 138966550) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate
PubChem CID138966550
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Namemethyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate
SMILESCOC(=O)c1cc(=O)n(C)c2cc(-c3ccc(Oc4ccccc4)cc3)sc12
InChIInChI=1S/C22H17NO4S/c1-23-18-13-19(28-21(18)17(12-20(23)24)22(25)26-2)14-8-10-16(11-9-14)27-15-6-4-3-5-7-15/h3-13H,1-2H3
InChIKeyAMMUBHYZUSLKIP-UHFFFAOYSA-N
XLogP4.85
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of methyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate (CID 138966550) is methyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for methyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate is COC(=O)c1cc(=O)n(C)c2cc(-c3ccc(Oc4ccccc4)cc3)sc12.
What is the InChIKey of methyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is AMMUBHYZUSLKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-23-18-13-19(28-21(18)17(12-20(23)24)22(25)26-2)14-8-10-16(11-9-14)27-15-6-4-3-5-7-15/h3-13H,1-2H3.
What are the key properties of methyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate?
methyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-oxo-2-(4-phenoxyphenyl)thieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 138966550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).