3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C28H30Cl2N2O4S — CID 53234274

About 3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 53234274) has the molecular formula C28H30Cl2N2O4S and a molecular weight of 561.53 g/mol. Its IUPAC name is 3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• PubChem CID: 53234274
• Molecular Formula: C28H30Cl2N2O4S
• Molecular Weight: 561.53 g/mol
• Exact Mass: 560.13
• IUPAC Name: 3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• SMILES: CN1CC2(CCC(N(C(=O)c3ccc(Cl)cc3Cl)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)CC1=O
• InChI: InChI=1S/C28H30Cl2N2O4S/c1-27(2,3)10-9-19-14-22(24(37-19)26(35)36)32(25(34)20-6-5-17(29)13-21(20)30)18-7-11-28(12-8-18)15-23(33)31(4)16-28/h5-6,13-14,18H,7-8,11-12,15-16H2,1-4H3,(H,35,36)
• InChIKey: UQWJKFWBWFQVAB-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 53234274) is 3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CN1CC2(CCC(N(C(=O)c3ccc(Cl)cc3Cl)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)CC1=O.

What is the InChIKey of 3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The InChIKey is UQWJKFWBWFQVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O4S/c1-27(2,3)10-9-19-14-22(24(37-19)26(35)36)32(25(34)20-6-5-17(29)13-21(20)30)18-7-11-28(12-8-18)15-23(33)31(4)16-28/h5-6,13-14,18H,7-8,11-12,15-16H2,1-4H3,(H,35,36).

What are the key properties of 3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 561.53 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 53234274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).