4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid

C26H23NO5S — CID 158819442

IUPAC4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid
SMILESCc1cccc(CCC(=O)C2=Nc3scc(COCc4ccc(C(=O)O)cc4)c3C(=O)C2)c1
InChIInChI=1S/C26H23NO5S/c1-16-3-2-4-17(11-16)7-10-22(28)21-12-23(29)24-20(15-33-25(24)27-21)14-32-13-18-5-8-19(9-6-18)26(30)31/h2-6,8-9,11,15H,7,10,12-14H2,1H3,(H,30,31)
InChIKeyIVRIWMOUFRMHEF-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.33
Rot. Bonds9

About 4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid

4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid (PubChem CID 158819442) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid
PubChem CID158819442
Molecular FormulaC26H23NO5S
Molecular Weight461.54 g/mol
Exact Mass461.13
IUPAC Name4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid
SMILESCc1cccc(CCC(=O)C2=Nc3scc(COCc4ccc(C(=O)O)cc4)c3C(=O)C2)c1
InChIInChI=1S/C26H23NO5S/c1-16-3-2-4-17(11-16)7-10-22(28)21-12-23(29)24-20(15-33-25(24)27-21)14-32-13-18-5-8-19(9-6-18)26(30)31/h2-6,8-9,11,15H,7,10,12-14H2,1H3,(H,30,31)
InChIKeyIVRIWMOUFRMHEF-UHFFFAOYSA-N
XLogP5.33
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid?
The IUPAC name of 4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid (CID 158819442) is 4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid is Cc1cccc(CCC(=O)C2=Nc3scc(COCc4ccc(C(=O)O)cc4)c3C(=O)C2)c1.
What is the InChIKey of 4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid?
The InChIKey is IVRIWMOUFRMHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5S/c1-16-3-2-4-17(11-16)7-10-22(28)21-12-23(29)24-20(15-33-25(24)27-21)14-32-13-18-5-8-19(9-6-18)26(30)31/h2-6,8-9,11,15H,7,10,12-14H2,1H3,(H,30,31).
What are the key properties of 4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid?
4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid has a molecular weight of 461.54 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(3-methylphenyl)propanoyl]-4-oxo-5H-thieno[2,3-b]pyridin-3-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 158819442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).