2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid

C20H20N4O3S — CID 119254569

IUPAC2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESO=C(O)C(CNC(=O)C1CCCN1c1ncnc2sccc12)c1ccccc1
InChIInChI=1S/C20H20N4O3S/c25-18(21-11-15(20(26)27)13-5-2-1-3-6-13)16-7-4-9-24(16)17-14-8-10-28-19(14)23-12-22-17/h1-3,5-6,8,10,12,15-16H,4,7,9,11H2,(H,21,25)(H,26,27)
InChIKeyCEQNQOHTRJMUTA-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.64
Rot. Bonds6

About 2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid

2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid (PubChem CID 119254569) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
PubChem CID119254569
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESO=C(O)C(CNC(=O)C1CCCN1c1ncnc2sccc12)c1ccccc1
InChIInChI=1S/C20H20N4O3S/c25-18(21-11-15(20(26)27)13-5-2-1-3-6-13)16-7-4-9-24(16)17-14-8-10-28-19(14)23-12-22-17/h1-3,5-6,8,10,12,15-16H,4,7,9,11H2,(H,21,25)(H,26,27)
InChIKeyCEQNQOHTRJMUTA-UHFFFAOYSA-N
XLogP2.64
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119176994
N-(3-hydroxybutyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 111429149
N-(2-amino-2-methylpropyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 119630002
(2S)-N-methyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 94207481
3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 119220790
4-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]ethyl]benzoic acid
CID 119168660
5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110710
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid
CID 43140039
(2R)-N,N-diethyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 95140151
(2S)-N-(4-cyanophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 95305384
piperazin-1-yl-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
CID 119403348
(4-aminopiperidin-1-yl)-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
CID 119376355

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid (CID 119254569) is 2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid is O=C(O)C(CNC(=O)C1CCCN1c1ncnc2sccc12)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid?
The InChIKey is CEQNQOHTRJMUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-18(21-11-15(20(26)27)13-5-2-1-3-6-13)16-7-4-9-24(16)17-14-8-10-28-19(14)23-12-22-17/h1-3,5-6,8,10,12,15-16H,4,7,9,11H2,(H,21,25)(H,26,27).
What are the key properties of 2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid?
2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid has a molecular weight of 396.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119254569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).