4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid

C25H20N4O7S2 — CID 85469849

About 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid

4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 85469849) has the molecular formula C25H20N4O7S2 and a molecular weight of 552.59 g/mol. Its IUPAC name is 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• PubChem CID: 85469849
• Molecular Formula: C25H20N4O7S2
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.08
• IUPAC Name: 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)csc3c2)cc1
• InChI: InChI=1S/C25H20N4O7S2/c26-25(27)28-15-3-1-14(2-4-15)24(35)36-16-5-6-17-18(12-38-19(17)8-16)22(32)29(10-21(30)31)9-13-7-20(23(33)34)37-11-13/h1-8,11-12H,9-10H2,(H,30,31)(H,33,34)(H4,26,27,28)
• InChIKey: ZDQTWBMVRZTBPZ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 185.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The IUPAC name of 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 85469849) is 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)csc3c2)cc1.

What is the InChIKey of 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The InChIKey is ZDQTWBMVRZTBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O7S2/c26-25(27)28-15-3-1-14(2-4-15)24(35)36-16-5-6-17-18(12-38-19(17)8-16)22(32)29(10-21(30)31)9-13-7-20(23(33)34)37-11-13/h1-8,11-12H,9-10H2,(H,30,31)(H,33,34)(H4,26,27,28).

What are the key properties of 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 552.59 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 85469849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).