2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid

C20H20N4O3S — CID 58707099

About 2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid

2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 58707099) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 58707099
• Molecular Formula: C20H20N4O3S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.13
• IUPAC Name: 2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: Cc1ccnc(Nc2cccc(-c3ccc(C(=O)NC(C)(C)C(=O)O)s3)n2)c1
• InChI: InChI=1S/C20H20N4O3S/c1-12-9-10-21-17(11-12)23-16-6-4-5-13(22-16)14-7-8-15(28-14)18(25)24-20(2,3)19(26)27/h4-11H,1-3H3,(H,24,25)(H,26,27)(H,21,22,23)
• InChIKey: GGRPTHUIPAAQIS-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid (CID 58707099) is 2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1ccnc(Nc2cccc(-c3ccc(C(=O)NC(C)(C)C(=O)O)s3)n2)c1.

What is the InChIKey of 2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is GGRPTHUIPAAQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-12-9-10-21-17(11-12)23-16-6-4-5-13(22-16)14-7-8-15(28-14)18(25)24-20(2,3)19(26)27/h4-11H,1-3H3,(H,24,25)(H,26,27)(H,21,22,23).

What are the key properties of 2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid?

2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 396.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58707099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).