methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate

C23H27NO4S — CID 66685247

IUPACmethyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CC(O)CC1C1CCCCC1
InChIInChI=1S/C23H27NO4S/c1-28-23(27)22-19(14-20(29-22)16-10-6-3-7-11-16)24-18(12-17(25)13-21(24)26)15-8-4-2-5-9-15/h3,6-7,10-11,14-15,17-18,25H,2,4-5,8-9,12-13H2,1H3
InChIKeyWSSMCAOJDCXYBW-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.64
Rot. Bonds4

About methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate

methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate (PubChem CID 66685247) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate
PubChem CID66685247
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Namemethyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CC(O)CC1C1CCCCC1
InChIInChI=1S/C23H27NO4S/c1-28-23(27)22-19(14-20(29-22)16-10-6-3-7-11-16)24-18(12-17(25)13-21(24)26)15-8-4-2-5-9-15/h3,6-7,10-11,14-15,17-18,25H,2,4-5,8-9,12-13H2,1H3
InChIKeyWSSMCAOJDCXYBW-UHFFFAOYSA-N
XLogP4.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate (CID 66685247) is methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CC(O)CC1C1CCCCC1.
What is the InChIKey of methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate?
The InChIKey is WSSMCAOJDCXYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-28-23(27)22-19(14-20(29-22)16-10-6-3-7-11-16)24-18(12-17(25)13-21(24)26)15-8-4-2-5-9-15/h3,6-7,10-11,14-15,17-18,25H,2,4-5,8-9,12-13H2,1H3.
What are the key properties of methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate?
methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyclohexyl-4-hydroxy-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 66685247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).