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

C25H30N2O3S — CID 56837602

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(pyridin-3-ylmethyl)amino]thiophene-2-carboxylic acid (PubChem CID 56837602) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(pyridin-3-ylmethyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(pyridin-3-ylmethyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 56837602
• Molecular Formula: C25H30N2O3S
• Molecular Weight: 438.59 g/mol
• Exact Mass: 438.20
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(pyridin-3-ylmethyl)amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(Cc2cccnc2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
• InChI: InChI=1S/C25H30N2O3S/c1-17-7-9-19(10-8-17)23(28)27(16-18-6-5-13-26-15-18)21-14-20(11-12-25(2,3)4)31-22(21)24(29)30/h5-6,13-15,17,19H,7-10,16H2,1-4H3,(H,29,30)
• InChIKey: CZEPGKYVYNHSLQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	5.60
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-[(4-methylcyclohexanecarbonyl)-(pyridin-3-ylmethyl)amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(pyridin-3-ylmethyl)amino]thiophene-2-carboxylic acid (CID 56837602) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(pyridin-3-ylmethyl)amino]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(pyridin-3-ylmethyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(Cc2cccnc2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.

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

The InChIKey is CZEPGKYVYNHSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-17-7-9-19(10-8-17)23(28)27(16-18-6-5-13-26-15-18)21-14-20(11-12-25(2,3)4)31-22(21)24(29)30/h5-6,13-15,17,19H,7-10,16H2,1-4H3,(H,29,30).

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(pyridin-3-ylmethyl)amino]thiophene-2-carboxylic acid has a molecular weight of 438.59 g/mol, XLogP of 5.60, 5 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-[(4-methylcyclohexanecarbonyl)-(pyridin-3-ylmethyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 56837602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).