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

C15H18N4O3S — CID 119220790

IUPAC3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1CCCN1c1ncnc2sccc12
InChIInChI=1S/C15H18N4O3S/c1-9(7-12(20)21)18-14(22)11-3-2-5-19(11)13-10-4-6-23-15(10)17-8-16-13/h4,6,8-9,11H,2-3,5,7H2,1H3,(H,18,22)(H,20,21)
InChIKeyDQWQOVSLMICWAT-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.64
Rot. Bonds5

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

3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid (PubChem CID 119220790) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid
PubChem CID119220790
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1CCCN1c1ncnc2sccc12
InChIInChI=1S/C15H18N4O3S/c1-9(7-12(20)21)18-14(22)11-3-2-5-19(11)13-10-4-6-23-15(10)17-8-16-13/h4,6,8-9,11H,2-3,5,7H2,1H3,(H,18,22)(H,20,21)
InChIKeyDQWQOVSLMICWAT-UHFFFAOYSA-N
XLogP1.64
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic 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

(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]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
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid
CID 43140039
2-phenyl-3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119254569
(2R)-N,N-diethyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 95140151
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
[4-(1-aminoethyl)piperidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
CID 119520374
(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 95777396
(2S)-N-(4-cyanophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 95305384

Frequently Asked Questions

What is the IUPAC name of 3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid (CID 119220790) is 3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)C1CCCN1c1ncnc2sccc12.
What is the InChIKey of 3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid?
The InChIKey is DQWQOVSLMICWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-9(7-12(20)21)18-14(22)11-3-2-5-19(11)13-10-4-6-23-15(10)17-8-16-13/h4,6,8-9,11H,2-3,5,7H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid?
3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid has a molecular weight of 334.40 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119220790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).