methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate

C24H34N2O3S — CID 58114110

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate (PubChem CID 58114110) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate
• PubChem CID: 58114110
• Molecular Formula: C24H34N2O3S
• Molecular Weight: 430.61 g/mol
• Exact Mass: 430.23
• IUPAC Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)[C@H]1CCNC1
• InChI: InChI=1S/C24H34N2O3S/c1-16-6-8-17(9-7-16)22(27)26(18-11-13-25-15-18)20-14-19(10-12-24(2,3)4)30-21(20)23(28)29-5/h14,16-18,25H,6-9,11,13,15H2,1-5H3/t16?,17?,18-/m0/s1
• InChIKey: SPLOYDXYWYXXLC-ABHNRTSZSA-N
• XLogP: 4.45
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.61
LogP ≤ 5	4.45
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 methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate (CID 58114110) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)[C@H]1CCNC1.

What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate?

The InChIKey is SPLOYDXYWYXXLC-ABHNRTSZSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-16-6-8-17(9-7-16)22(27)26(18-11-13-25-15-18)20-14-19(10-12-24(2,3)4)30-21(20)23(28)29-5/h14,16-18,25H,6-9,11,13,15H2,1-5H3/t16?,17?,18-/m0/s1.

What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate?

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate has a molecular weight of 430.61 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 58114110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).