methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate

C24H33NO3S — CID 71230566

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate (PubChem CID 71230566) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate
• PubChem CID: 71230566
• Molecular Formula: C24H33NO3S
• Molecular Weight: 415.60 g/mol
• Exact Mass: 415.22
• IUPAC Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)[C@@H]1CC=C(C)C[C@H]1C)C(C)C
• InChI: InChI=1S/C24H33NO3S/c1-15(2)25(22(26)19-10-9-16(3)13-17(19)4)20-14-18(11-12-24(5,6)7)29-21(20)23(27)28-8/h9,14-15,17,19H,10,13H2,1-8H3/t17-,19-/m1/s1
• InChIKey: QNLYPAKRQZMWFS-IEBWSBKVSA-N
• XLogP: 5.67
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate (CID 71230566) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)[C@@H]1CC=C(C)C[C@H]1C)C(C)C.

What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate?

The InChIKey is QNLYPAKRQZMWFS-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-15(2)25(22(26)19-10-9-16(3)13-17(19)4)20-14-18(11-12-24(5,6)7)29-21(20)23(27)28-8/h9,14-15,17,19H,10,13H2,1-8H3/t17-,19-/m1/s1.

What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate?

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate has a molecular weight of 415.60 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylate is sourced from PubChem (CID 71230566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).