3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

C23H30N2O3S — CID 110251137

IUPAC3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1C1CCN(C(=O)CC2CCCC2)C1
InChIInChI=1S/C23H30N2O3S/c1-28-13-11-24-23(27)22-21(18-8-4-5-9-19(18)29-22)17-10-12-25(15-17)20(26)14-16-6-2-3-7-16/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3,(H,24,27)
InChIKeyZZOCUPJJLFDRIX-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.17
Rot. Bonds7

About 3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (PubChem CID 110251137) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
PubChem CID110251137
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1C1CCN(C(=O)CC2CCCC2)C1
InChIInChI=1S/C23H30N2O3S/c1-28-13-11-24-23(27)22-21(18-8-4-5-9-19(18)29-22)17-10-12-25(15-17)20(26)14-16-6-2-3-7-16/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3,(H,24,27)
InChIKeyZZOCUPJJLFDRIX-UHFFFAOYSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95812712
3-[4-(2-cyclopentylacetyl)morpholin-2-yl]-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 110251289
3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110251037
3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95812510
3-(1-benzoylpyrrolidin-3-yl)-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 127248233
N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251064
N-(2-methoxyethyl)-3-[1-(2-pyridin-2-ylacetyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 127248284
3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089087
N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812566
3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089083
N-(2-methoxyethyl)-3-[(2R)-morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 93083359
N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812472

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (CID 110251137) is 3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is COCCNC(=O)c1sc2ccccc2c1C1CCN(C(=O)CC2CCCC2)C1.
What is the InChIKey of 3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZZOCUPJJLFDRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-28-13-11-24-23(27)22-21(18-8-4-5-9-19(18)29-22)17-10-12-25(15-17)20(26)14-16-6-2-3-7-16/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3,(H,24,27).
What are the key properties of 3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110251137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).