propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate

C26H33NO4S — CID 72980776

IUPACpropan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCCN2C(=O)CCCC2C=CC(O)Cc2ccccc2)s1
InChIInChI=1S/C26H33NO4S/c1-19(2)31-26(30)24-16-15-23(32-24)11-7-17-27-21(10-6-12-25(27)29)13-14-22(28)18-20-8-4-3-5-9-20/h3-5,8-9,13-16,19,21-22,28H,6-7,10-12,17-18H2,1-2H3
InChIKeyIVFIUAJBQOHHNA-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.79
Rot. Bonds10

About propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate

propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 72980776) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate
PubChem CID72980776
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Namepropan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCCN2C(=O)CCCC2C=CC(O)Cc2ccccc2)s1
InChIInChI=1S/C26H33NO4S/c1-19(2)31-26(30)24-16-15-23(32-24)11-7-17-27-21(10-6-12-25(27)29)13-14-22(28)18-20-8-4-3-5-9-20/h3-5,8-9,13-16,19,21-22,28H,6-7,10-12,17-18H2,1-2H3
InChIKeyIVFIUAJBQOHHNA-UHFFFAOYSA-N
XLogP4.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
CID 67317383
propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate
CID 72963236
propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate
CID 67403295
propan-2-yl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020918
propan-2-yl 7-[2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 69020912
propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 123862098
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid
CID 67318788
5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90693102
methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118691788
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90454928
5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 158409013
5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118691870

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate (CID 72980776) is propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate is CC(C)OC(=O)c1ccc(CCCN2C(=O)CCCC2C=CC(O)Cc2ccccc2)s1.
What is the InChIKey of propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is IVFIUAJBQOHHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-19(2)31-26(30)24-16-15-23(32-24)11-7-17-27-21(10-6-12-25(27)29)13-14-22(28)18-20-8-4-3-5-9-20/h3-5,8-9,13-16,19,21-22,28H,6-7,10-12,17-18H2,1-2H3.
What are the key properties of propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate?
propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 455.62 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 72980776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).