5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C24H29NO4S — CID 90454928

IUPAC5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCc2ccccc2)s1
InChIInChI=1S/C24H29NO4S/c26-20(9-4-8-18-6-2-1-3-7-18)13-11-19-12-16-23(27)25(19)17-5-10-21-14-15-22(30-21)24(28)29/h1-3,6-7,11,13-15,19-20,26H,4-5,8-10,12,16-17H2,(H,28,29)/b13-11+/t19-,20-/m0/s1
InChIKeyKURSFULHIVDSJT-IALFWVKVSA-N
MW427.57 g/mol
LogP4.31
Rot. Bonds11

About 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 90454928) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID90454928
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCc2ccccc2)s1
InChIInChI=1S/C24H29NO4S/c26-20(9-4-8-18-6-2-1-3-7-18)13-11-19-12-16-23(27)25(19)17-5-10-21-14-15-22(30-21)24(28)29/h1-3,6-7,11,13-15,19-20,26H,4-5,8-10,12,16-17H2,(H,28,29)/b13-11+/t19-,20-/m0/s1
InChIKeyKURSFULHIVDSJT-IALFWVKVSA-N
XLogP4.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 90454928) is 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCc2ccccc2)s1.
What is the InChIKey of 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is KURSFULHIVDSJT-IALFWVKVSA-N. The full InChI is InChI=1S/C24H29NO4S/c26-20(9-4-8-18-6-2-1-3-7-18)13-11-19-12-16-23(27)25(19)17-5-10-21-14-15-22(30-21)24(28)29/h1-3,6-7,11,13-15,19-20,26H,4-5,8-10,12,16-17H2,(H,28,29)/b13-11+/t19-,20-/m0/s1.
What are the key properties of 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 427.57 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90454928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).