methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate

C24H35NO4S — CID 58360458

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

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate (PubChem CID 58360458) has the molecular formula C24H35NO4S and a molecular weight of 433.61 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate
• PubChem CID: 58360458
• Molecular Formula: C24H35NO4S
• Molecular Weight: 433.61 g/mol
• Exact Mass: 433.23
• IUPAC Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC(C)(C)C)cc1NC1CCC(C)(CO[C@H]2CCOC2)CC1
• InChI: InChI=1S/C24H35NO4S/c1-23(2,3)10-8-19-14-20(21(30-19)22(26)27-5)25-17-6-11-24(4,12-7-17)16-29-18-9-13-28-15-18/h14,17-18,25H,6-7,9,11-13,15-16H2,1-5H3/t17?,18-,24?/m0/s1
• InChIKey: DWJYYZSLEUXTQD-JZGPVCMCSA-N
• XLogP: 5.10
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate (CID 58360458) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate.

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

The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1NC1CCC(C)(CO[C@H]2CCOC2)CC1.

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

The InChIKey is DWJYYZSLEUXTQD-JZGPVCMCSA-N. The full InChI is InChI=1S/C24H35NO4S/c1-23(2,3)10-8-19-14-20(21(30-19)22(26)27-5)25-17-6-11-24(4,12-7-17)16-29-18-9-13-28-15-18/h14,17-18,25H,6-7,9,11-13,15-16H2,1-5H3/t17?,18-,24?/m0/s1.

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

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate has a molecular weight of 433.61 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 58360458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).