(2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid

C24H20ClN5O5S — CID 68819713

About (2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid

(2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid (PubChem CID 68819713) has the molecular formula C24H20ClN5O5S and a molecular weight of 525.97 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid
• PubChem CID: 68819713
• Molecular Formula: C24H20ClN5O5S
• Molecular Weight: 525.97 g/mol
• Exact Mass: 525.09
• IUPAC Name: (2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid
• SMILES: C[C@H](NN(C(=O)c1cccs1)C(=O)c1ccc(C(=O)NCc2cccc3[nH]ncc23)cc1Cl)C(=O)O
• InChI: InChI=1S/C24H20ClN5O5S/c1-13(24(34)35)29-30(23(33)20-6-3-9-36-20)22(32)16-8-7-14(10-18(16)25)21(31)26-11-15-4-2-5-19-17(15)12-27-28-19/h2-10,12-13,29H,11H2,1H3,(H,26,31)(H,27,28)(H,34,35)/t13-/m0/s1
• InChIKey: YZSUIINGODXNOK-ZDUSSCGKSA-N
• XLogP: 3.47
• TPSA: 144.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.97
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid?

The IUPAC name of (2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid (CID 68819713) is (2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid.

What is the SMILES notation for (2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid?

The canonical SMILES for (2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid is C[C@H](NN(C(=O)c1cccs1)C(=O)c1ccc(C(=O)NCc2cccc3[nH]ncc23)cc1Cl)C(=O)O.

What is the InChIKey of (2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid?

The InChIKey is YZSUIINGODXNOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H20ClN5O5S/c1-13(24(34)35)29-30(23(33)20-6-3-9-36-20)22(32)16-8-7-14(10-18(16)25)21(31)26-11-15-4-2-5-19-17(15)12-27-28-19/h2-10,12-13,29H,11H2,1H3,(H,26,31)(H,27,28)(H,34,35)/t13-/m0/s1.

What are the key properties of (2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid?

(2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid has a molecular weight of 525.97 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid is sourced from PubChem (CID 68819713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).