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

C29H22N4O7S2 — CID 90432191

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

5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 90432191) has the molecular formula C29H22N4O7S2 and a molecular weight of 602.65 g/mol. Its IUPAC name is 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
• PubChem CID: 90432191
• Molecular Formula: C29H22N4O7S2
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.09
• IUPAC Name: 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)N(CC(=O)O)Cc4ccc5sc(C(=O)O)cc5c4)csc3c2)cc1
• InChI: InChI=1S/C29H22N4O7S2/c30-29(31)32-18-4-2-16(3-5-18)28(39)40-19-6-7-20-21(14-41-23(20)11-19)26(36)33(13-25(34)35)12-15-1-8-22-17(9-15)10-24(42-22)27(37)38/h1-11,14H,12-13H2,(H,34,35)(H,37,38)(H4,30,31,32)
• InChIKey: JGJDATHARKSWGU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 185.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	4.67
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 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (CID 90432191) is 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)N(CC(=O)O)Cc4ccc5sc(C(=O)O)cc5c4)csc3c2)cc1.

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

The InChIKey is JGJDATHARKSWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O7S2/c30-29(31)32-18-4-2-16(3-5-18)28(39)40-19-6-7-20-21(14-41-23(20)11-19)26(36)33(13-25(34)35)12-15-1-8-22-17(9-15)10-24(42-22)27(37)38/h1-11,14H,12-13H2,(H,34,35)(H,37,38)(H4,30,31,32).

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

5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 602.65 g/mol, XLogP of 4.67, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 90432191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).