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

C45H60N2O6S2 — CID 157362440

About 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

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 (PubChem CID 157362440) has the molecular formula C45H60N2O6S2 and a molecular weight of 789.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157362440
• Molecular Formula: C45H60N2O6S2
• Molecular Weight: 789.12 g/mol
• Exact Mass: 788.39
• IUPAC Name: 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
• SMILES: CC(C)(C)C#Cc1cc(N2C(=O)CCC[C@H]2C2CCCCC2)c(C(=O)O)s1.COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)CCC[C@H]1C1CCCCC1
• InChI: InChI=1S/C23H31NO3S.C22H29NO3S/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;1-22(2,3)13-12-16-14-18(20(27-16)21(25)26)23-17(10-7-11-19(23)24)15-8-5-4-6-9-15/h15-16,18H,5-12H2,1-4H3;14-15,17H,4-11H2,1-3H3,(H,25,26)/t18-;17-/m00/s1
• InChIKey: BIUHSJJCHFMEQL-NRYUZRROSA-N
• XLogP: 10.71
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.12
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)C#Cc1cc(N2C(=O)CCC[C@H]2C2CCCCC2)c(C(=O)O)s1.COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)CCC[C@H]1C1CCCCC1.

What is the InChIKey of 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?

The InChIKey is BIUHSJJCHFMEQL-NRYUZRROSA-N. The full InChI is InChI=1S/C23H31NO3S.C22H29NO3S/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;1-22(2,3)13-12-16-14-18(20(27-16)21(25)26)23-17(10-7-11-19(23)24)15-8-5-4-6-9-15/h15-16,18H,5-12H2,1-4H3;14-15,17H,4-11H2,1-3H3,(H,25,26)/t18-;17-/m00/s1.

What are the key properties of 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?

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 has a molecular weight of 789.12 g/mol, XLogP of 10.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157362440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).