2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride

C38H55BrClN3O8S2 — CID 158721266

About 2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride

2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride (PubChem CID 158721266) has the molecular formula C38H55BrClN3O8S2 and a molecular weight of 861.36 g/mol. Its IUPAC name is 2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride
• PubChem CID: 158721266
• Molecular Formula: C38H55BrClN3O8S2
• Molecular Weight: 861.36 g/mol
• Exact Mass: 859.23
• IUPAC Name: 2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride
• SMILES: C.COC(=O)c1sc(C#CC(C)(C)C)cc1Br.COC(=O)c1sc(C#CC(C)(C)C)cc1CCC(=O)N1CCOCC1.Cl.NCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H25NO4S.C12H13BrO2S.C6H12N2O2.CH4.ClH/c1-19(2,3)8-7-15-13-14(17(25-15)18(22)23-4)5-6-16(21)20-9-11-24-12-10-20;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;7-5-6(9)8-1-3-10-4-2-8;;/h13H,5-6,9-12H2,1-4H3;7H,1-4H3;1-5,7H2;1H4;1H
• InChIKey: LFIOUWJJHNRYQD-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 137.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.36
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride?

The IUPAC name of 2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride (CID 158721266) is 2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride.

What is the SMILES notation for 2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride?

The canonical SMILES for 2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride is C.COC(=O)c1sc(C#CC(C)(C)C)cc1Br.COC(=O)c1sc(C#CC(C)(C)C)cc1CCC(=O)N1CCOCC1.Cl.NCC(=O)N1CCOCC1.

What is the InChIKey of 2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride?

The InChIKey is LFIOUWJJHNRYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S.C12H13BrO2S.C6H12N2O2.CH4.ClH/c1-19(2,3)8-7-15-13-14(17(25-15)18(22)23-4)5-6-16(21)20-9-11-24-12-10-20;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;7-5-6(9)8-1-3-10-4-2-8;;/h13H,5-6,9-12H2,1-4H3;7H,1-4H3;1-5,7H2;1H4;1H.

What are the key properties of 2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride?

2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride has a molecular weight of 861.36 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 158721266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).