3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide

C17H21N3O2S — CID 71891107

IUPAC3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
SMILESCc1ccc(C)n1-c1ccsc1C(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C17H21N3O2S/c1-12-5-6-13(2)20(12)14-7-10-23-16(14)17(22)18-11-15(21)19-8-3-4-9-19/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,18,22)
InChIKeyQYYVBAYAMORJFB-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.51
Rot. Bonds4

About 3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide

3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide (PubChem CID 71891107) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
PubChem CID71891107
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
SMILESCc1ccc(C)n1-c1ccsc1C(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C17H21N3O2S/c1-12-5-6-13(2)20(12)14-7-10-23-16(14)17(22)18-11-15(21)19-8-3-4-9-19/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,18,22)
InChIKeyQYYVBAYAMORJFB-UHFFFAOYSA-N
XLogP2.51
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide (CID 71891107) is 3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide is Cc1ccc(C)n1-c1ccsc1C(=O)NCC(=O)N1CCCC1.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide?
The InChIKey is QYYVBAYAMORJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-5-6-13(2)20(12)14-7-10-23-16(14)17(22)18-11-15(21)19-8-3-4-9-19/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,18,22).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide?
3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 71891107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).