N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide

C25H26N4O2S — CID 124971782

IUPACN-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCOCCNC(=O)c1sc2ncccc2c1[C@@H]1CCN(Cc2ccc3ncccc3c2)C1
InChIInChI=1S/C25H26N4O2S/c1-31-13-11-27-24(30)23-22(20-5-3-10-28-25(20)32-23)19-8-12-29(16-19)15-17-6-7-21-18(14-17)4-2-9-26-21/h2-7,9-10,14,19H,8,11-13,15-16H2,1H3,(H,27,30)/t19-/m1/s1
InChIKeyJYXKMBAGAOLUNE-LJQANCHMSA-N
MW446.58 g/mol
LogP4.21
Rot. Bonds7

About N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide

N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 124971782) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID124971782
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCOCCNC(=O)c1sc2ncccc2c1[C@@H]1CCN(Cc2ccc3ncccc3c2)C1
InChIInChI=1S/C25H26N4O2S/c1-31-13-11-27-24(30)23-22(20-5-3-10-28-25(20)32-23)19-8-12-29(16-19)15-17-6-7-21-18(14-17)4-2-9-26-21/h2-7,9-10,14,19H,8,11-13,15-16H2,1H3,(H,27,30)/t19-/m1/s1
InChIKeyJYXKMBAGAOLUNE-LJQANCHMSA-N
XLogP4.21
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzoylpyrrolidin-3-yl)-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 127248233
N-methyl-3-[(2R)-4-(quinolin-6-ylmethyl)morpholin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 95830358
N-(2-hydroxyethyl)-3-[1-(quinoline-6-carbonyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 127248314
N-(2-methoxyethyl)-3-[1-(2-pyridin-2-ylacetyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 127248284
3-[(2R)-4-(quinolin-6-ylmethyl)morpholin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 95830356
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
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
N-(2-methoxyethyl)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 22577899
N-propan-2-yl-2-[1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 110251614
N-methyl-3-[4-(quinolin-6-ylmethyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 110259852
3-[1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 127248196

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 124971782) is N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide is COCCNC(=O)c1sc2ncccc2c1[C@@H]1CCN(Cc2ccc3ncccc3c2)C1.
What is the InChIKey of N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is JYXKMBAGAOLUNE-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-31-13-11-27-24(30)23-22(20-5-3-10-28-25(20)32-23)19-8-12-29(16-19)15-17-6-7-21-18(14-17)4-2-9-26-21/h2-7,9-10,14,19H,8,11-13,15-16H2,1H3,(H,27,30)/t19-/m1/s1.
What are the key properties of N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 124971782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).