5-(5-hydroxy-3,3-dimethylpent-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid

C30H43NO6S — CID 50905947

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

5-(5-hydroxy-3,3-dimethylpent-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 50905947) has the molecular formula C30H43NO6S and a molecular weight of 545.74 g/mol. Its IUPAC name is 5-(5-hydroxy-3,3-dimethylpent-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(5-hydroxy-3,3-dimethylpent-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 50905947
• Molecular Formula: C30H43NO6S
• Molecular Weight: 545.74 g/mol
• Exact Mass: 545.28
• IUPAC Name: 5-(5-hydroxy-3,3-dimethylpent-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)CCO)sc2C(=O)O)C2CCC(OC3CCOC3)CC2)CC1
• InChI: InChI=1S/C30H43NO6S/c1-20-4-6-21(7-5-20)28(33)31(22-8-10-23(11-9-22)37-24-13-17-36-19-24)26-18-25(38-27(26)29(34)35)12-14-30(2,3)15-16-32/h18,20-24,32H,4-11,13,15-17,19H2,1-3H3,(H,34,35)
• InChIKey: RRDOBMAHZBYKDP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(5-hydroxy-3,3-dimethylpent-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid (CID 50905947) is 5-(5-hydroxy-3,3-dimethylpent-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-(5-hydroxy-3,3-dimethylpent-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)CCO)sc2C(=O)O)C2CCC(OC3CCOC3)CC2)CC1.

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

The InChIKey is RRDOBMAHZBYKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO6S/c1-20-4-6-21(7-5-20)28(33)31(22-8-10-23(11-9-22)37-24-13-17-36-19-24)26-18-25(38-27(26)29(34)35)12-14-30(2,3)15-16-32/h18,20-24,32H,4-11,13,15-17,19H2,1-3H3,(H,34,35).

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

5-(5-hydroxy-3,3-dimethylpent-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 545.74 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-hydroxy-3,3-dimethylpent-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 50905947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).