3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide

C22H27N5O3S — CID 127248342

IUPAC3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOCCNC(=O)c1sc2ncccc2c1C1CCN(C(=O)Cc2c(C)n[nH]c2C)C1
InChIInChI=1S/C22H27N5O3S/c1-13-17(14(2)26-25-13)11-18(28)27-9-6-15(12-27)19-16-5-4-7-24-22(16)31-20(19)21(29)23-8-10-30-3/h4-5,7,15H,6,8-12H2,1-3H3,(H,23,29)(H,25,26)
InChIKeyAVJRJUWJOREATH-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.57
Rot. Bonds7

About 3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 127248342) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID127248342
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOCCNC(=O)c1sc2ncccc2c1C1CCN(C(=O)Cc2c(C)n[nH]c2C)C1
InChIInChI=1S/C22H27N5O3S/c1-13-17(14(2)26-25-13)11-18(28)27-9-6-15(12-27)19-16-5-4-7-24-22(16)31-20(19)21(29)23-8-10-30-3/h4-5,7,15H,6,8-12H2,1-3H3,(H,23,29)(H,25,26)
InChIKeyAVJRJUWJOREATH-UHFFFAOYSA-N
XLogP2.57
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 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) is 3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide is COCCNC(=O)c1sc2ncccc2c1C1CCN(C(=O)Cc2c(C)n[nH]c2C)C1.
What is the InChIKey of 3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is AVJRJUWJOREATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-13-17(14(2)26-25-13)11-18(28)27-9-6-15(12-27)19-16-5-4-7-24-22(16)31-20(19)21(29)23-8-10-30-3/h4-5,7,15H,6,8-12H2,1-3H3,(H,23,29)(H,25,26).
What are the key properties of 3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 127248342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).