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

C49H66N2O6S2 — CID 158615346

IUPACmethyl 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
SMILESC=CCC1CC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)OC)C1=O.COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)CCC[C@H]1C1CCCCC1
InChIInChI=1S/C26H35NO3S.C23H31NO3S/c1-6-10-19-13-14-21(18-11-8-7-9-12-18)27(24(19)28)22-17-20(15-16-26(2,3)4)31-23(22)25(29)30-5;1-23(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/h6,17-19,21H,1,7-14H2,2-5H3;15-16,18H,5-12H2,1-4H3/t19?,21-;18-/m00/s1
InChIKeyHXIACPQGJCGJOM-ZZEYNTRZSA-N
MW843.21 g/mol
LogP11.60
Rot. Bonds8

About 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

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 (PubChem CID 158615346) has the molecular formula C49H66N2O6S2 and a molecular weight of 843.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID158615346
Molecular FormulaC49H66N2O6S2
Molecular Weight843.21 g/mol
Exact Mass842.44
IUPAC Namemethyl 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
SMILESC=CCC1CC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)OC)C1=O.COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)CCC[C@H]1C1CCCCC1
InChIInChI=1S/C26H35NO3S.C23H31NO3S/c1-6-10-19-13-14-21(18-11-8-7-9-12-18)27(24(19)28)22-17-20(15-16-26(2,3)4)31-23(22)25(29)30-5;1-23(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/h6,17-19,21H,1,7-14H2,2-5H3;15-16,18H,5-12H2,1-4H3/t19?,21-;18-/m00/s1
InChIKeyHXIACPQGJCGJOM-ZZEYNTRZSA-N
XLogP11.60
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.21
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
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
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
3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56645811
5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid
CID 67208630
methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate
CID 66685247
methyl 5-(3,3-dimethylbut-1-ynyl)-3-formamidothiophene-2-carboxylate
CID 123523239
methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 86690671
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate
CID 66652389
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 71101133
3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid
CID 67208717

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC1CC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)OC)C1=O.COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)CCC[C@H]1C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is HXIACPQGJCGJOM-ZZEYNTRZSA-N. The full InChI is InChI=1S/C26H35NO3S.C23H31NO3S/c1-6-10-19-13-14-21(18-11-8-7-9-12-18)27(24(19)28)22-17-20(15-16-26(2,3)4)31-23(22)25(29)30-5;1-23(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/h6,17-19,21H,1,7-14H2,2-5H3;15-16,18H,5-12H2,1-4H3/t19?,21-;18-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 843.21 g/mol, XLogP of 11.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158615346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).