5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid

C25H33NO4S — CID 69469081

IUPAC5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@H]2CCC(=O)N2c2ccc(CCCCCCCO)cc2)s1
InChIInChI=1S/C25H33NO4S/c27-18-5-3-1-2-4-7-19-10-12-21(13-11-19)26-20(14-17-24(26)28)8-6-9-22-15-16-23(31-22)25(29)30/h10-13,15-16,20,27H,1-9,14,17-18H2,(H,29,30)/t20-/m0/s1
InChIKeyXTBJCEOCUYRHEW-FQEVSTJZSA-N
MW443.61 g/mol
LogP5.45
Rot. Bonds13

About 5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 69469081) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is 5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
PubChem CID69469081
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@H]2CCC(=O)N2c2ccc(CCCCCCCO)cc2)s1
InChIInChI=1S/C25H33NO4S/c27-18-5-3-1-2-4-7-19-10-12-21(13-11-19)26-20(14-17-24(26)28)8-6-9-22-15-16-23(31-22)25(29)30/h10-13,15-16,20,27H,1-9,14,17-18H2,(H,29,30)/t20-/m0/s1
InChIKeyXTBJCEOCUYRHEW-FQEVSTJZSA-N
XLogP5.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid (CID 69469081) is 5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@H]2CCC(=O)N2c2ccc(CCCCCCCO)cc2)s1.
What is the InChIKey of 5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is XTBJCEOCUYRHEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33NO4S/c27-18-5-3-1-2-4-7-19-10-12-21(13-11-19)26-20(14-17-24(26)28)8-6-9-22-15-16-23(31-22)25(29)30/h10-13,15-16,20,27H,1-9,14,17-18H2,(H,29,30)/t20-/m0/s1.
What are the key properties of 5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 443.61 g/mol, XLogP of 5.45, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-1-[4-(7-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 69469081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).