5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid

C29H41NO4S2 — CID 123395399

About 5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid (PubChem CID 123395399) has the molecular formula C29H41NO4S2 and a molecular weight of 531.78 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid
• PubChem CID: 123395399
• Molecular Formula: C29H41NO4S2
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.25
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)CCC(CC(=O)N2CCSCC2)Cc2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
• InChI: InChI=1S/C29H41NO4S2/c1-20-5-8-22(9-6-20)25(31)10-7-21(18-26(32)30-13-15-35-16-14-30)17-23-19-24(11-12-29(2,3)4)36-27(23)28(33)34/h19-22H,5-10,13-18H2,1-4H3,(H,33,34)
• InChIKey: PSHJNVNUVKDVPO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	6.14
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-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid (CID 123395399) is 5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)CCC(CC(=O)N2CCSCC2)Cc2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid?

The InChIKey is PSHJNVNUVKDVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO4S2/c1-20-5-8-22(9-6-20)25(31)10-7-21(18-26(32)30-13-15-35-16-14-30)17-23-19-24(11-12-29(2,3)4)36-27(23)28(33)34/h19-22H,5-10,13-18H2,1-4H3,(H,33,34).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid has a molecular weight of 531.78 g/mol, XLogP of 6.14, 9 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-[5-(4-methylcyclohexyl)-5-oxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)pentyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 123395399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).