2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid

C23H20N4O3S2 — CID 72945365

About 2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid

2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid (PubChem CID 72945365) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid
• PubChem CID: 72945365
• Molecular Formula: C23H20N4O3S2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.10
• IUPAC Name: 2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid
• SMILES: O=C(O)c1cc(-c2ccncc2)sc1NC(=O)[C@H](Cc1ccccc1)NCc1cncs1
• InChI: InChI=1S/C23H20N4O3S2/c28-21(19(10-15-4-2-1-3-5-15)26-13-17-12-25-14-31-17)27-22-18(23(29)30)11-20(32-22)16-6-8-24-9-7-16/h1-9,11-12,14,19,26H,10,13H2,(H,27,28)(H,29,30)/t19-/m0/s1
• InChIKey: QCIDOEAESDHGMR-IBGZPJMESA-N
• XLogP: 4.30
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid?

The IUPAC name of 2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid (CID 72945365) is 2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid?

The canonical SMILES for 2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid is O=C(O)c1cc(-c2ccncc2)sc1NC(=O)[C@H](Cc1ccccc1)NCc1cncs1.

What is the InChIKey of 2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid?

The InChIKey is QCIDOEAESDHGMR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20N4O3S2/c28-21(19(10-15-4-2-1-3-5-15)26-13-17-12-25-14-31-17)27-22-18(23(29)30)11-20(32-22)16-6-8-24-9-7-16/h1-9,11-12,14,19,26H,10,13H2,(H,27,28)(H,29,30)/t19-/m0/s1.

What are the key properties of 2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid?

2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid has a molecular weight of 464.57 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid is sourced from PubChem (CID 72945365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).