5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid

C28H24N4O3S — CID 175487366

About 5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid

5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid (PubChem CID 175487366) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is 5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid
• PubChem CID: 175487366
• Molecular Formula: C28H24N4O3S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.16
• IUPAC Name: 5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid
• SMILES: CC(=O)C1=C(C)N(Cc2ccnc(-c3cccnc3)c2)C(C)=C(C(=O)O)C1c1csc2ncccc12
• InChI: InChI=1S/C28H24N4O3S/c1-16-24(18(3)33)26(22-15-36-27-21(22)7-5-10-31-27)25(28(34)35)17(2)32(16)14-19-8-11-30-23(12-19)20-6-4-9-29-13-20/h4-13,15,26H,14H2,1-3H3,(H,34,35)
• InChIKey: XFYYMBXTRYHZIA-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid?

The IUPAC name of 5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid (CID 175487366) is 5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid.

What is the SMILES notation for 5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid?

The canonical SMILES for 5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid is CC(=O)C1=C(C)N(Cc2ccnc(-c3cccnc3)c2)C(C)=C(C(=O)O)C1c1csc2ncccc12.

What is the InChIKey of 5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid?

The InChIKey is XFYYMBXTRYHZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-16-24(18(3)33)26(22-15-36-27-21(22)7-5-10-31-27)25(28(34)35)17(2)32(16)14-19-8-11-30-23(12-19)20-6-4-9-29-13-20/h4-13,15,26H,14H2,1-3H3,(H,34,35).

What are the key properties of 5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid?

5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid has a molecular weight of 496.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 175487366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).