4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid

C25H23ClN4O7S — CID 71516621

About 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid

4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 71516621) has the molecular formula C25H23ClN4O7S and a molecular weight of 559.00 g/mol. Its IUPAC name is 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid
• PubChem CID: 71516621
• Molecular Formula: C25H23ClN4O7S
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.10
• IUPAC Name: 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3csc(C(=O)O)c3)c(Cl)c2)cc1
• InChI: InChI=1S/C25H23ClN4O7S/c26-19-10-18(37-24(36)16-1-5-17(6-2-16)29-25(27)28)7-3-15(19)4-8-21(31)30(12-22(32)33)11-14-9-20(23(34)35)38-13-14/h1-3,5-7,9-10,13H,4,8,11-12H2,(H,32,33)(H,34,35)(H4,27,28,29)
• InChIKey: QOPLOHUYWGSWQF-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 185.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid?

The IUPAC name of 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid (CID 71516621) is 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3csc(C(=O)O)c3)c(Cl)c2)cc1.

What is the InChIKey of 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid?

The InChIKey is QOPLOHUYWGSWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O7S/c26-19-10-18(37-24(36)16-1-5-17(6-2-16)29-25(27)28)7-3-15(19)4-8-21(31)30(12-22(32)33)11-14-9-20(23(34)35)38-13-14/h1-3,5-7,9-10,13H,4,8,11-12H2,(H,32,33)(H,34,35)(H4,27,28,29).

What are the key properties of 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid?

4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 559.00 g/mol, XLogP of 3.27, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 71516621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).