5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(oxan-4-ylmethyl)amino]amino]thiophene-2-carboxylic acid

C26H38N2O4S — CID 53328753

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(oxan-4-ylmethyl)amino]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(oxan-4-ylmethyl)amino]amino]thiophene-2-carboxylic acid (PubChem CID 53328753) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(oxan-4-ylmethyl)amino]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(oxan-4-ylmethyl)amino]amino]thiophene-2-carboxylic acid
• PubChem CID: 53328753
• Molecular Formula: C26H38N2O4S
• Molecular Weight: 474.67 g/mol
• Exact Mass: 474.26
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(oxan-4-ylmethyl)amino]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)CC2CCOCC2)CC1
• InChI: InChI=1S/C26H38N2O4S/c1-18-6-8-20(9-7-18)24(29)28(27(5)17-19-11-14-32-15-12-19)22-16-21(10-13-26(2,3)4)33-23(22)25(30)31/h16,18-20H,6-9,11-12,14-15,17H2,1-5H3,(H,30,31)
• InChIKey: CIMPAUUBCFCROW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.67
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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)-[methyl(oxan-4-ylmethyl)amino]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(oxan-4-ylmethyl)amino]amino]thiophene-2-carboxylic acid (CID 53328753) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(oxan-4-ylmethyl)amino]amino]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(oxan-4-ylmethyl)amino]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)CC2CCOCC2)CC1.

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

The InChIKey is CIMPAUUBCFCROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4S/c1-18-6-8-20(9-7-18)24(29)28(27(5)17-19-11-14-32-15-12-19)22-16-21(10-13-26(2,3)4)33-23(22)25(30)31/h16,18-20H,6-9,11-12,14-15,17H2,1-5H3,(H,30,31).

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(oxan-4-ylmethyl)amino]amino]thiophene-2-carboxylic acid has a molecular weight of 474.67 g/mol, XLogP of 5.28, 6 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-[(4-methylcyclohexanecarbonyl)-[methyl(oxan-4-ylmethyl)amino]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 53328753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).