methyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate

C23H19NO4S — CID 138966548

IUPACmethyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate
SMILESCOC(=O)c1cc(=O)n(Cc2ccccc2)c2cc(-c3ccc(OC)cc3)sc12
InChIInChI=1S/C23H19NO4S/c1-27-17-10-8-16(9-11-17)20-13-19-22(29-20)18(23(26)28-2)12-21(25)24(19)14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3
InChIKeyUYQMWLRVKLVCBW-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.57
Rot. Bonds5

About methyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate

methyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate (PubChem CID 138966548) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate
PubChem CID138966548
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Namemethyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate
SMILESCOC(=O)c1cc(=O)n(Cc2ccccc2)c2cc(-c3ccc(OC)cc3)sc12
InChIInChI=1S/C23H19NO4S/c1-27-17-10-8-16(9-11-17)20-13-19-22(29-20)18(23(26)28-2)12-21(25)24(19)14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3
InChIKeyUYQMWLRVKLVCBW-UHFFFAOYSA-N
XLogP4.57
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of methyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate (CID 138966548) is methyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for methyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for methyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate is COC(=O)c1cc(=O)n(Cc2ccccc2)c2cc(-c3ccc(OC)cc3)sc12.
What is the InChIKey of methyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is UYQMWLRVKLVCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-27-17-10-8-16(9-11-17)20-13-19-22(29-20)18(23(26)28-2)12-21(25)24(19)14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3.
What are the key properties of methyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate?
methyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzyl-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 138966548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).