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

C28H39NO5S — CID 58113885

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxetan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 58113885) has the molecular formula C28H39NO5S and a molecular weight of 501.69 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxetan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxetan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 58113885
• Molecular Formula: C28H39NO5S
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.25
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxetan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(OC3COC3)CC2)CC1
• InChI: InChI=1S/C28H39NO5S/c1-18-5-7-19(8-6-18)26(30)29(20-9-11-21(12-10-20)34-22-16-33-17-22)24-15-23(13-14-28(2,3)4)35-25(24)27(31)32/h15,18-22H,5-12,16-17H2,1-4H3,(H,31,32)
• InChIKey: APVYESCNSUIBMZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxetan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid (CID 58113885) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxetan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxetan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(OC3COC3)CC2)CC1.

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

The InChIKey is APVYESCNSUIBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5S/c1-18-5-7-19(8-6-18)26(30)29(20-9-11-21(12-10-20)34-22-16-33-17-22)24-15-23(13-14-28(2,3)4)35-25(24)27(31)32/h15,18-22H,5-12,16-17H2,1-4H3,(H,31,32).

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxetan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 501.69 g/mol, XLogP of 5.73, 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-[(4-methylcyclohexanecarbonyl)-[4-(oxetan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58113885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).