(6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

C46H63BrN2O6S2 — CID 157220884

IUPAC(6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-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)CCC[C@H]1C1CCCCC1.O=C1CCC[C@@H](C2CCCCC2)N1
InChIInChI=1S/C23H31NO3S.C12H13BrO2S.C11H19NO/c1-23(2,3)14-13-17-15-19(21(28-17)22(26)27-4)24-18(11-8-12-20(24)25)16-9-6-5-7-10-16;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;13-11-8-4-7-10(12-11)9-5-2-1-3-6-9/h15-16,18H,5-12H2,1-4H3;7H,1-4H3;9-10H,1-8H2,(H,12,13)/t18-;;10-/m0.0/s1
InChIKeyASZARLVEWJSRSF-QUGXYQOYSA-N
MW884.06 g/mol
LogP11.33
Rot. Bonds5

About (6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

(6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (PubChem CID 157220884) has the molecular formula C46H63BrN2O6S2 and a molecular weight of 884.06 g/mol. Its IUPAC name is (6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
PubChem CID157220884
Molecular FormulaC46H63BrN2O6S2
Molecular Weight884.06 g/mol
Exact Mass882.33
IUPAC Name(6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-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)CCC[C@H]1C1CCCCC1.O=C1CCC[C@@H](C2CCCCC2)N1
InChIInChI=1S/C23H31NO3S.C12H13BrO2S.C11H19NO/c1-23(2,3)14-13-17-15-19(21(28-17)22(26)27-4)24-18(11-8-12-20(24)25)16-9-6-5-7-10-16;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;13-11-8-4-7-10(12-11)9-5-2-1-3-6-9/h15-16,18H,5-12H2,1-4H3;7H,1-4H3;9-10H,1-8H2,(H,12,13)/t18-;;10-/m0.0/s1
InChIKeyASZARLVEWJSRSF-QUGXYQOYSA-N
XLogP11.33
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.06
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?
The IUPAC name of (6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (CID 157220884) is (6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.
What is the SMILES notation for (6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?
The canonical SMILES for (6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-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)CCC[C@H]1C1CCCCC1.O=C1CCC[C@@H](C2CCCCC2)N1.
What is the InChIKey of (6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?
The InChIKey is ASZARLVEWJSRSF-QUGXYQOYSA-N. The full InChI is InChI=1S/C23H31NO3S.C12H13BrO2S.C11H19NO/c1-23(2,3)14-13-17-15-19(21(28-17)22(26)27-4)24-18(11-8-12-20(24)25)16-9-6-5-7-10-16;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;13-11-8-4-7-10(12-11)9-5-2-1-3-6-9/h15-16,18H,5-12H2,1-4H3;7H,1-4H3;9-10H,1-8H2,(H,12,13)/t18-;;10-/m0.0/s1.
What are the key properties of (6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?
(6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate has a molecular weight of 884.06 g/mol, XLogP of 11.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-cyclohexylpiperidin-2-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate is sourced from PubChem (CID 157220884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).