5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid

C22H27NO3S — CID 59582105

IUPAC5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
SMILESCc1cc(C)cc(CCN2C(=O)CCC2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C22H27NO3S/c1-15-12-16(2)14-17(13-15)10-11-23-18(6-9-21(23)24)4-3-5-19-7-8-20(27-19)22(25)26/h7-8,12-14,18H,3-6,9-11H2,1-2H3,(H,25,26)
InChIKeyLFEUCSHPSIGKIA-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.62
Rot. Bonds8

About 5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid

5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 59582105) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
PubChem CID59582105
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
SMILESCc1cc(C)cc(CCN2C(=O)CCC2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C22H27NO3S/c1-15-12-16(2)14-17(13-15)10-11-23-18(6-9-21(23)24)4-3-5-19-7-8-20(27-19)22(25)26/h7-8,12-14,18H,3-6,9-11H2,1-2H3,(H,25,26)
InChIKeyLFEUCSHPSIGKIA-UHFFFAOYSA-N
XLogP4.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid (CID 59582105) is 5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid is Cc1cc(C)cc(CCN2C(=O)CCC2CCCc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is LFEUCSHPSIGKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-15-12-16(2)14-17(13-15)10-11-23-18(6-9-21(23)24)4-3-5-19-7-8-20(27-19)22(25)26/h7-8,12-14,18H,3-6,9-11H2,1-2H3,(H,25,26).
What are the key properties of 5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 385.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59582105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).