3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

C20H24N4O2S — CID 95812510

IUPAC3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2ncc[nH]2)C1
InChIInChI=1S/C20H24N4O2S/c1-26-11-9-23-20(25)19-18(15-4-2-3-5-16(15)27-19)14-6-10-24(12-14)13-17-21-7-8-22-17/h2-5,7-8,14H,6,9-13H2,1H3,(H,21,22)(H,23,25)/t14-/m0/s1
InChIKeyVYYNILDIKWPLBK-AWEZNQCLSA-N
MW384.51 g/mol
LogP2.99
Rot. Bonds7

About 3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (PubChem CID 95812510) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
PubChem CID95812510
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2ncc[nH]2)C1
InChIInChI=1S/C20H24N4O2S/c1-26-11-9-23-20(25)19-18(15-4-2-3-5-16(15)27-19)14-6-10-24(12-14)13-17-21-7-8-22-17/h2-5,7-8,14H,6,9-13H2,1H3,(H,21,22)(H,23,25)/t14-/m0/s1
InChIKeyVYYNILDIKWPLBK-AWEZNQCLSA-N
XLogP2.99
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110251037
3-[[(2R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830393
3-[[(2S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830392
3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110251137
N-(2-methoxyethyl)-3-[4-[(2-methylpyrazol-3-yl)methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 110251329
N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812587
3-(1-benzoylpyrrolidin-3-yl)-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 127248233
3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95812712
N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 124971782
N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812472
N-(2-methoxyethyl)-3-[(2S)-4-(1-methylimidazole-2-carbonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 95816495
N-(2-methoxyethyl)-3-[(2R)-4-(1-methylimidazole-2-carbonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 95816494

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (CID 95812510) is 3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is COCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2ncc[nH]2)C1.
What is the InChIKey of 3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is VYYNILDIKWPLBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-26-11-9-23-20(25)19-18(15-4-2-3-5-16(15)27-19)14-6-10-24(12-14)13-17-21-7-8-22-17/h2-5,7-8,14H,6,9-13H2,1H3,(H,21,22)(H,23,25)/t14-/m0/s1.
What are the key properties of 3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).