4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

C26H24N2O7S2 — CID 18612884

About 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (PubChem CID 18612884) has the molecular formula C26H24N2O7S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
• PubChem CID: 18612884
• Molecular Formula: C26H24N2O7S2
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.10
• IUPAC Name: 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
• SMILES: COCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccsc3)CC2C(=O)O)cc1
• InChI: InChI=1S/C26H24N2O7S2/c1-34-13-4-5-14-35-21-8-10-22(11-9-21)37(32,33)28-16-19-6-2-3-7-23(19)27(17-24(28)26(30)31)25(29)20-12-15-36-18-20/h2-3,6-12,15,18,24H,13-14,16-17H2,1H3,(H,30,31)
• InChIKey: LNTINPLCOYRPTP-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?

The IUPAC name of 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (CID 18612884) is 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

What is the SMILES notation for 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?

The canonical SMILES for 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is COCC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccsc3)CC2C(=O)O)cc1.

What is the InChIKey of 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?

The InChIKey is LNTINPLCOYRPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O7S2/c1-34-13-4-5-14-35-21-8-10-22(11-9-21)37(32,33)28-16-19-6-2-3-7-23(19)27(17-24(28)26(30)31)25(29)20-12-15-36-18-20/h2-3,6-12,15,18,24H,13-14,16-17H2,1H3,(H,30,31).

What are the key properties of 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?

4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid has a molecular weight of 540.62 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 18612884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).