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

C27H26ClN3O6S2 — CID 18612989

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

1-(3-chlorothiophene-2-carbonyl)-4-[4-[4-(dimethylamino)but-2-ynoxy]phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (PubChem CID 18612989) has the molecular formula C27H26ClN3O6S2 and a molecular weight of 588.11 g/mol. Its IUPAC name is 1-(3-chlorothiophene-2-carbonyl)-4-[4-[4-(dimethylamino)but-2-ynoxy]phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-chlorothiophene-2-carbonyl)-4-[4-[4-(dimethylamino)but-2-ynoxy]phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
• PubChem CID: 18612989
• Molecular Formula: C27H26ClN3O6S2
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.10
• IUPAC Name: 1-(3-chlorothiophene-2-carbonyl)-4-[4-[4-(dimethylamino)but-2-ynoxy]phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
• SMILES: CN(C)CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3sccc3Cl)CC2C(=O)O)cc1
• InChI: InChI=1S/C27H26ClN3O6S2/c1-29(2)14-5-6-15-37-20-9-11-21(12-10-20)39(35,36)31-17-19-7-3-4-8-23(19)30(18-24(31)27(33)34)26(32)25-22(28)13-16-38-25/h3-4,7-13,16,24H,14-15,17-18H2,1-2H3,(H,33,34)
• InChIKey: MFWFCSWXSBMPMM-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	3.65
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 1-(3-chlorothiophene-2-carbonyl)-4-[4-[4-(dimethylamino)but-2-ynoxy]phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?

The IUPAC name of 1-(3-chlorothiophene-2-carbonyl)-4-[4-[4-(dimethylamino)but-2-ynoxy]phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (CID 18612989) is 1-(3-chlorothiophene-2-carbonyl)-4-[4-[4-(dimethylamino)but-2-ynoxy]phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

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

The canonical SMILES for 1-(3-chlorothiophene-2-carbonyl)-4-[4-[4-(dimethylamino)but-2-ynoxy]phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is CN(C)CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3sccc3Cl)CC2C(=O)O)cc1.

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

The InChIKey is MFWFCSWXSBMPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O6S2/c1-29(2)14-5-6-15-37-20-9-11-21(12-10-20)39(35,36)31-17-19-7-3-4-8-23(19)30(18-24(31)27(33)34)26(32)25-22(28)13-16-38-25/h3-4,7-13,16,24H,14-15,17-18H2,1-2H3,(H,33,34).

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

1-(3-chlorothiophene-2-carbonyl)-4-[4-[4-(dimethylamino)but-2-ynoxy]phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid has a molecular weight of 588.11 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorothiophene-2-carbonyl)-4-[4-[4-(dimethylamino)but-2-ynoxy]phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 18612989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).