5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

C44H59BrN2O8S2 — CID 161377560

IUPAC5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1Br.COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)COC[C@H]1C1CCCCC1.O=C1COCC(C2CCCCC2)N1
InChIInChI=1S/C22H29NO4S.C12H13BrO2S.C10H17NO2/c1-22(2,3)11-10-16-12-17(20(28-16)21(25)26-4)23-18(13-27-14-19(23)24)15-8-6-5-7-9-15;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;12-10-7-13-6-9(11-10)8-4-2-1-3-5-8/h12,15,18H,5-9,13-14H2,1-4H3;7H,1-4H3;8-9H,1-7H2,(H,11,12)/t18-;;/m0../s1
InChIKeyVRGUPSJAMKYFSZ-NTEVMMBTSA-N
MW888.00 g/mol
LogP9.02
Rot. Bonds5

About 5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (PubChem CID 161377560) has the molecular formula C44H59BrN2O8S2 and a molecular weight of 888.00 g/mol. Its IUPAC name is 5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
PubChem CID161377560
Molecular FormulaC44H59BrN2O8S2
Molecular Weight888.00 g/mol
Exact Mass886.29
IUPAC Name5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1Br.COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)COC[C@H]1C1CCCCC1.O=C1COCC(C2CCCCC2)N1
InChIInChI=1S/C22H29NO4S.C12H13BrO2S.C10H17NO2/c1-22(2,3)11-10-16-12-17(20(28-16)21(25)26-4)23-18(13-27-14-19(23)24)15-8-6-5-7-9-15;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;12-10-7-13-6-9(11-10)8-4-2-1-3-5-8/h12,15,18H,5-9,13-14H2,1-4H3;7H,1-4H3;8-9H,1-7H2,(H,11,12)/t18-;;/m0../s1
InChIKeyVRGUPSJAMKYFSZ-NTEVMMBTSA-N
XLogP9.02
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.00
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate with MolForge

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Related Compounds

3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 157362440
methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(6S)-6-cyclohexyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 158615346
(5R)-5-cyclohexyl-4-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]morpholin-3-one
CID 141318442
3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56645811
tert-butyl (3R)-3-cyclohexyl-4-(2-methoxycarbonyl-5-phenylthiophen-3-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;methyl 3-bromo-5-phenylthiophene-2-carboxylate
CID 158245953
methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate
CID 66655000
5-(4-chlorophenyl)-3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]thiophene-2-carboxylic acid
CID 56645611
3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 123824278
3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 150476811
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
methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate
CID 66685247
methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 86690671

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?
The IUPAC name of 5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (CID 161377560) is 5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.
What is the SMILES notation for 5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?
The canonical SMILES for 5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1Br.COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)COC[C@H]1C1CCCCC1.O=C1COCC(C2CCCCC2)N1.
What is the InChIKey of 5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?
The InChIKey is VRGUPSJAMKYFSZ-NTEVMMBTSA-N. The full InChI is InChI=1S/C22H29NO4S.C12H13BrO2S.C10H17NO2/c1-22(2,3)11-10-16-12-17(20(28-16)21(25)26-4)23-18(13-27-14-19(23)24)15-8-6-5-7-9-15;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;12-10-7-13-6-9(11-10)8-4-2-1-3-5-8/h12,15,18H,5-9,13-14H2,1-4H3;7H,1-4H3;8-9H,1-7H2,(H,11,12)/t18-;;/m0../s1.
What are the key properties of 5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?
5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate has a molecular weight of 888.00 g/mol, XLogP of 9.02, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate is sourced from PubChem (CID 161377560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).