3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

C24H25FN2O3S — CID 95812712

IUPAC3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)Cc2cccc(F)c2)C1
InChIInChI=1S/C24H25FN2O3S/c1-30-12-10-26-24(29)23-22(19-7-2-3-8-20(19)31-23)17-9-11-27(15-17)21(28)14-16-5-4-6-18(25)13-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeyJVWRKEYWWVEIRH-KRWDZBQOSA-N
MW440.54 g/mol
LogP3.98
Rot. Bonds7

About 3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (PubChem CID 95812712) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
PubChem CID95812712
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)Cc2cccc(F)c2)C1
InChIInChI=1S/C24H25FN2O3S/c1-30-12-10-26-24(29)23-22(19-7-2-3-8-20(19)31-23)17-9-11-27(15-17)21(28)14-16-5-4-6-18(25)13-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeyJVWRKEYWWVEIRH-KRWDZBQOSA-N
XLogP3.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.98
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-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110251137
N-(2-methoxyethyl)-3-[1-(2-pyridin-2-ylacetyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 127248284
3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089083
N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251064
3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089087
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-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 127248342
methyl 1-[2-(3-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 78919144
N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812472
N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812520
2-(3-fluorophenyl)-1-[8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 131641109

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (CID 95812712) is 3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is COCCNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)Cc2cccc(F)c2)C1.
What is the InChIKey of 3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is JVWRKEYWWVEIRH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-30-12-10-26-24(29)23-22(19-7-2-3-8-20(19)31-23)17-9-11-27(15-17)21(28)14-16-5-4-6-18(25)13-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,26,29)/t17-/m0/s1.
What are the key properties of 3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).