(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid

C24H21Cl2N3O7S — CID 68819589

About (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid (PubChem CID 68819589) has the molecular formula C24H21Cl2N3O7S and a molecular weight of 566.42 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid
• PubChem CID: 68819589
• Molecular Formula: C24H21Cl2N3O7S
• Molecular Weight: 566.42 g/mol
• Exact Mass: 565.05
• IUPAC Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid
• SMILES: COc1c(C(=O)N(N[C@@H](C)C(=O)O)C(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Cl)csc1Cl
• InChI: InChI=1S/C24H21Cl2N3O7S/c1-12(24(34)35)28-29(23(33)17-11-37-20(26)19(17)36-2)22(32)16-7-6-14(9-18(16)25)21(31)27-10-13-4-3-5-15(30)8-13/h3-9,11-12,28,30H,10H2,1-2H3,(H,27,31)(H,34,35)/t12-/m0/s1
• InChIKey: OHDBCLLKMPKOHR-LBPRGKRZSA-N
• XLogP: 3.96
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.42
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid?

The IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid (CID 68819589) is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid.

What is the SMILES notation for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid?

The canonical SMILES for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid is COc1c(C(=O)N(N[C@@H](C)C(=O)O)C(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Cl)csc1Cl.

What is the InChIKey of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid?

The InChIKey is OHDBCLLKMPKOHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H21Cl2N3O7S/c1-12(24(34)35)28-29(23(33)17-11-37-20(26)19(17)36-2)22(32)16-7-6-14(9-18(16)25)21(31)27-10-13-4-3-5-15(30)8-13/h3-9,11-12,28,30H,10H2,1-2H3,(H,27,31)(H,34,35)/t12-/m0/s1.

What are the key properties of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid?

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid has a molecular weight of 566.42 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid is sourced from PubChem (CID 68819589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).