5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyrazin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid

C30H41N5O3S — CID 53328379

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyrazin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 53328379) has the molecular formula C30H41N5O3S and a molecular weight of 551.76 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyrazin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyrazin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 53328379
• Molecular Formula: C30H41N5O3S
• Molecular Weight: 551.76 g/mol
• Exact Mass: 551.29
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyrazin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(NN(C)c3cnccn3)CC2)CC1
• InChI: InChI=1S/C30H41N5O3S/c1-20-6-8-21(9-7-20)28(36)35(25-18-24(14-15-30(2,3)4)39-27(25)29(37)38)23-12-10-22(11-13-23)33-34(5)26-19-31-16-17-32-26/h16-23,33H,6-13H2,1-5H3,(H,37,38)
• InChIKey: WHTUAGXCLRHBJG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.76
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-[4-(2-methyl-2-pyrazin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyrazin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid (CID 53328379) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyrazin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyrazin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(NN(C)c3cnccn3)CC2)CC1.

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

The InChIKey is WHTUAGXCLRHBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3S/c1-20-6-8-21(9-7-20)28(36)35(25-18-24(14-15-30(2,3)4)39-27(25)29(37)38)23-12-10-22(11-13-23)33-34(5)26-19-31-16-17-32-26/h16-23,33H,6-13H2,1-5H3,(H,37,38).

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyrazin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 551.76 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyrazin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 53328379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).