3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid

C32H18Cl2N4O14S2 — CID 159402190

About 3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid

3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid (PubChem CID 159402190) has the molecular formula C32H18Cl2N4O14S2 and a molecular weight of 817.55 g/mol. Its IUPAC name is 3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
• PubChem CID: 159402190
• Molecular Formula: C32H18Cl2N4O14S2
• Molecular Weight: 817.55 g/mol
• Exact Mass: 815.96
• IUPAC Name: 3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
• SMILES: O=C(O)c1cccc(NC(=O)c2sc3c([N+](=O)[O-])c(O)c(O)cc3c2Cl)c1.O=C(O)c1cccc(NC(=O)c2sc3c([N+](=O)[O-])c(O)c(O)cc3c2Cl)c1
• InChI: InChI=1S/2C16H9ClN2O7S/c2*17-10-8-5-9(20)12(21)11(19(25)26)13(8)27-14(10)15(22)18-7-3-1-2-6(4-7)16(23)24/h2*1-5,20-21H,(H,18,22)(H,23,24)
• InChIKey: LNMCUMOTVZPKKC-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 300.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	817.55
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid?

The IUPAC name of 3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid (CID 159402190) is 3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid.

What is the SMILES notation for 3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid?

The canonical SMILES for 3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2sc3c([N+](=O)[O-])c(O)c(O)cc3c2Cl)c1.O=C(O)c1cccc(NC(=O)c2sc3c([N+](=O)[O-])c(O)c(O)cc3c2Cl)c1.

What is the InChIKey of 3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid?

The InChIKey is LNMCUMOTVZPKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H9ClN2O7S/c2*17-10-8-5-9(20)12(21)11(19(25)26)13(8)27-14(10)15(22)18-7-3-1-2-6(4-7)16(23)24/h2*1-5,20-21H,(H,18,22)(H,23,24).

What are the key properties of 3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid?

3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 817.55 g/mol, XLogP of 7.65, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 159402190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).