4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate

C55H78ClN3O10S2 — CID 160527405

About 4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate

4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate (PubChem CID 160527405) has the molecular formula C55H78ClN3O10S2 and a molecular weight of 1040.83 g/mol. Its IUPAC name is 4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate
• PubChem CID: 160527405
• Molecular Formula: C55H78ClN3O10S2
• Molecular Weight: 1040.83 g/mol
• Exact Mass: 1039.48
• IUPAC Name: 4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate
• SMILES: CC1CCC(C(=O)Cl)CC1.COC(=O)c1sc(C#CC(C)(C)C)cc1C[C@@H](C)C(=O)N1CCOCC1.COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)[C@@H](C)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H38N2O5S.C20H27NO4S.C8H13ClO/c1-18-7-9-20(10-8-18)25(31)29(19(2)24(30)28-13-15-34-16-14-28)22-17-21(11-12-27(3,4)5)35-23(22)26(32)33-6;1-14(18(22)21-8-10-25-11-9-21)12-15-13-16(6-7-20(2,3)4)26-17(15)19(23)24-5;1-6-2-4-7(5-3-6)8(9)10/h17-20H,7-10,13-16H2,1-6H3;13-14H,8-12H2,1-5H3;6-7H,2-5H2,1H3/t18?,19-,20?;14-;/m01./s1
• InChIKey: QVBYFRVZKCXMLF-KBLMPTDFSA-N
• XLogP: 9.89
• TPSA: 149.06 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.83
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate?

The IUPAC name of 4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate (CID 160527405) is 4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate.

What is the SMILES notation for 4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate?

The canonical SMILES for 4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate is CC1CCC(C(=O)Cl)CC1.COC(=O)c1sc(C#CC(C)(C)C)cc1C[C@@H](C)C(=O)N1CCOCC1.COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)[C@@H](C)C(=O)N1CCOCC1.

What is the InChIKey of 4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate?

The InChIKey is QVBYFRVZKCXMLF-KBLMPTDFSA-N. The full InChI is InChI=1S/C27H38N2O5S.C20H27NO4S.C8H13ClO/c1-18-7-9-20(10-8-18)25(31)29(19(2)24(30)28-13-15-34-16-14-28)22-17-21(11-12-27(3,4)5)35-23(22)26(32)33-6;1-14(18(22)21-8-10-25-11-9-21)12-15-13-16(6-7-20(2,3)4)26-17(15)19(23)24-5;1-6-2-4-7(5-3-6)8(9)10/h17-20H,7-10,13-16H2,1-6H3;13-14H,8-12H2,1-5H3;6-7H,2-5H2,1H3/t18?,19-,20?;14-;/m01./s1.

What are the key properties of 4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate?

4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate has a molecular weight of 1040.83 g/mol, XLogP of 9.89, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate is sourced from PubChem (CID 160527405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).