3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C27H35NO3S — CID 123824278

About 3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 123824278) has the molecular formula C27H35NO3S and a molecular weight of 453.65 g/mol. Its IUPAC name is 3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• PubChem CID: 123824278
• Molecular Formula: C27H35NO3S
• Molecular Weight: 453.65 g/mol
• Exact Mass: 453.23
• IUPAC Name: 3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• SMILES: CC(C)C#CC1CCC(C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O
• InChI: InChI=1S/C27H35NO3S/c1-18(2)11-12-20-13-14-22(19-9-7-6-8-10-19)28(25(20)29)23-17-21(15-16-27(3,4)5)32-24(23)26(30)31/h17-20,22H,6-10,13-14H2,1-5H3,(H,30,31)
• InChIKey: MVWDFIZDQYOKAV-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.65
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 123824278) is 3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CC(C)C#CC1CCC(C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O.

What is the InChIKey of 3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The InChIKey is MVWDFIZDQYOKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3S/c1-18(2)11-12-20-13-14-22(19-9-7-6-8-10-19)28(25(20)29)23-17-21(15-16-27(3,4)5)32-24(23)26(30)31/h17-20,22H,6-10,13-14H2,1-5H3,(H,30,31).

What are the key properties of 3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 453.65 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 123824278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).