5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C29H41NO4S — CID 123816762

About 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 123816762) has the molecular formula C29H41NO4S and a molecular weight of 499.72 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 123816762
• Molecular Formula: C29H41NO4S
• Molecular Weight: 499.72 g/mol
• Exact Mass: 499.28
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(CC(=O)C2CCCCCC2C)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
• InChI: InChI=1S/C29H41NO4S/c1-19-11-13-21(14-12-19)27(32)30(18-25(31)23-10-8-6-7-9-20(23)2)24-17-22(15-16-29(3,4)5)35-26(24)28(33)34/h17,19-21,23H,6-14,18H2,1-5H3,(H,33,34)
• InChIKey: TVBVWYSIBVTOSN-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.72
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 123816762) is 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC(=O)C2CCCCCC2C)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.

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

The InChIKey is TVBVWYSIBVTOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO4S/c1-19-11-13-21(14-12-19)27(32)30(18-25(31)23-10-8-6-7-9-20(23)2)24-17-22(15-16-29(3,4)5)35-26(24)28(33)34/h17,19-21,23H,6-14,18H2,1-5H3,(H,33,34).

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

5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 499.72 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 123816762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).