5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid

C29H37N3O5S — CID 58113904

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 58113904) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 58113904
• Molecular Formula: C29H37N3O5S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.25
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3nccc(=O)[nH]3)CC2)CC1
• InChI: InChI=1S/C29H37N3O5S/c1-18-5-7-19(8-6-18)26(34)32(23-17-22(13-15-29(2,3)4)38-25(23)27(35)36)20-9-11-21(12-10-20)37-28-30-16-14-24(33)31-28/h14,16-21H,5-12H2,1-4H3,(H,35,36)(H,30,31,33)
• InChIKey: HYCPUCNCAWCRGK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 112.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
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-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid (CID 58113904) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3nccc(=O)[nH]3)CC2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

The InChIKey is HYCPUCNCAWCRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-18-5-7-19(8-6-18)26(34)32(23-17-22(13-15-29(2,3)4)38-25(23)27(35)36)20-9-11-21(12-10-20)37-28-30-16-14-24(33)31-28/h14,16-21H,5-12H2,1-4H3,(H,35,36)(H,30,31,33).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 539.70 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58113904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).