5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C25H36NO5PS — CID 52917302

About 5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 52917302) has the molecular formula C25H36NO5PS and a molecular weight of 493.61 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 52917302
• Molecular Formula: C25H36NO5PS
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.21
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CC(OP(C)(C)=O)C2)CC1
• InChI: InChI=1S/C25H36NO5PS/c1-16-7-9-17(10-8-16)23(27)26(18-13-19(14-18)31-32(5,6)30)21-15-20(11-12-25(2,3)4)33-22(21)24(28)29/h15-19H,7-10,13-14H2,1-6H3,(H,28,29)
• InChIKey: XFJDMXQIKYOZTP-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 52917302) is 5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CC(OP(C)(C)=O)C2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

The InChIKey is XFJDMXQIKYOZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36NO5PS/c1-16-7-9-17(10-8-16)23(27)26(18-13-19(14-18)31-32(5,6)30)21-15-20(11-12-25(2,3)4)33-22(21)24(28)29/h15-19H,7-10,13-14H2,1-6H3,(H,28,29).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 493.61 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 52917302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).