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

C31H28N4O7S — CID 90432244

About 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid

5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 90432244) has the molecular formula C31H28N4O7S and a molecular weight of 600.65 g/mol. Its IUPAC name is 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
• PubChem CID: 90432244
• Molecular Formula: C31H28N4O7S
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.17
• IUPAC Name: 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCC(C(=O)N(CC(=O)O)Cc2ccc4sc(C(=O)O)cc4c2)C3)cc1
• InChI: InChI=1S/C31H28N4O7S/c32-31(33)34-23-7-4-18(5-8-23)30(41)42-24-9-6-19-12-21(3-2-20(19)13-24)28(38)35(16-27(36)37)15-17-1-10-25-22(11-17)14-26(43-25)29(39)40/h1,4-11,13-14,21H,2-3,12,15-16H2,(H,36,37)(H,39,40)(H4,32,33,34)
• InChIKey: YTZQXQLEPNMCJL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 185.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	3.94
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 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (CID 90432244) is 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCC(C(=O)N(CC(=O)O)Cc2ccc4sc(C(=O)O)cc4c2)C3)cc1.

What is the InChIKey of 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?

The InChIKey is YTZQXQLEPNMCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O7S/c32-31(33)34-23-7-4-18(5-8-23)30(41)42-24-9-6-19-12-21(3-2-20(19)13-24)28(38)35(16-27(36)37)15-17-1-10-25-22(11-17)14-26(43-25)29(39)40/h1,4-11,13-14,21H,2-3,12,15-16H2,(H,36,37)(H,39,40)(H4,32,33,34).

What are the key properties of 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?

5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 600.65 g/mol, XLogP of 3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 90432244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).