2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C28H16N4O5S — CID 145055169

About 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145055169) has the molecular formula C28H16N4O5S and a molecular weight of 520.53 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
• PubChem CID: 145055169
• Molecular Formula: C28H16N4O5S
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.08
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4sc5ccccc5c4-c4ncco4)ccn3)n2)c1
• InChI: InChI=1S/C28H16N4O5S/c33-27(34)16-6-8-30-20(12-16)22-14-17(28(35)36)13-21(32-22)19-11-15(5-7-29-19)25-24(26-31-9-10-37-26)18-3-1-2-4-23(18)38-25/h1-14H,(H,33,34)(H,35,36)
• InChIKey: FZEAZRGMMONLFI-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 139.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 145055169) is 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4sc5ccccc5c4-c4ncco4)ccn3)n2)c1.

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The InChIKey is FZEAZRGMMONLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N4O5S/c33-27(34)16-6-8-30-20(12-16)22-14-17(28(35)36)13-21(32-22)19-11-15(5-7-29-19)25-24(26-31-9-10-37-26)18-3-1-2-4-23(18)38-25/h1-14H,(H,33,34)(H,35,36).

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 520.53 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145055169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).