4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid

C20H15N3O4S — CID 46886022

IUPAC4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4sccc43)nc2)cn1
InChIInChI=1S/C20H15N3O4S/c1-27-17-5-3-13(9-22-17)12-2-4-14(21-8-12)10-23-11-15(20(25)26)18(24)19-16(23)6-7-28-19/h2-9,11H,10H2,1H3,(H,25,26)
InChIKeyXYGZCUVDNQIUGP-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.28
Rot. Bonds5

About 4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid

4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid (PubChem CID 46886022) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid
PubChem CID46886022
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4sccc43)nc2)cn1
InChIInChI=1S/C20H15N3O4S/c1-27-17-5-3-13(9-22-17)12-2-4-14(21-8-12)10-23-11-15(20(25)26)18(24)19-16(23)6-7-28-19/h2-9,11H,10H2,1H3,(H,25,26)
InChIKeyXYGZCUVDNQIUGP-UHFFFAOYSA-N
XLogP3.28
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid (CID 46886022) is 4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid is COc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4sccc43)nc2)cn1.
What is the InChIKey of 4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid?
The InChIKey is XYGZCUVDNQIUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-27-17-5-3-13(9-22-17)12-2-4-14(21-8-12)10-23-11-15(20(25)26)18(24)19-16(23)6-7-28-19/h2-9,11H,10H2,1H3,(H,25,26).
What are the key properties of 4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid?
4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 46886022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).