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

C28H18N4O5S — CID 163968809

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

2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid (PubChem CID 163968809) has the molecular formula C28H18N4O5S and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-1,2-dihydropyridin-2-yl]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]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
• PubChem CID: 163968809
• Molecular Formula: C28H18N4O5S
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.10
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(c4sc5ccccc5c4-c4ncco4)C=CN3)n2)c1
• InChI: InChI=1S/C28H18N4O5S/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/h1-14,19,29H,(H,33,34)(H,35,36)
• InChIKey: MWEXSQCEKHHOHV-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
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]-1,2-dihydropyridin-2-yl]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]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid (CID 163968809) is 2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-1,2-dihydropyridin-2-yl]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]-1,2-dihydropyridin-2-yl]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]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(c4sc5ccccc5c4-c4ncco4)C=CN3)n2)c1.

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

The InChIKey is MWEXSQCEKHHOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O5S/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/h1-14,19,29H,(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]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?

2-(4-carboxy-2-pyridinyl)-6-[4-[3-(1,3-oxazol-2-yl)-1-benzothiophen-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid has a molecular weight of 522.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 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]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 163968809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).