1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid

C11H11N3O2S — CID 63030992

IUPAC1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc3sccc23)C1
InChIInChI=1S/C11H11N3O2S/c15-11(16)7-1-3-14(5-7)9-8-2-4-17-10(8)13-6-12-9/h2,4,6-7H,1,3,5H2,(H,15,16)
InChIKeySNCKNHCYVHCRHT-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.60
Rot. Bonds2

About 1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid

1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 63030992) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID63030992
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC Name1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc3sccc23)C1
InChIInChI=1S/C11H11N3O2S/c15-11(16)7-1-3-14(5-7)9-8-2-4-17-10(8)13-6-12-9/h2,4,6-7H,1,3,5H2,(H,15,16)
InChIKeySNCKNHCYVHCRHT-UHFFFAOYSA-N
XLogP1.60
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-thieno[2,3-d]pyrimidin-4-ylpiperidine-4-carboxamide
CID 2098585
(3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid
CID 56891475
(3R)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 9283193
1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 18074911
4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 63390055
2-(1-thieno[2,3-d]pyrimidin-4-ylazetidin-3-yl)acetic acid
CID 64616447
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine
CID 11936596
4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 80679387
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid
CID 43140039
2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid
CID 119353221
4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
CID 119352886
(2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
CID 119369272

Frequently Asked Questions

What is the IUPAC name of 1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid (CID 63030992) is 1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2ncnc3sccc23)C1.
What is the InChIKey of 1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is SNCKNHCYVHCRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c15-11(16)7-1-3-14(5-7)9-8-2-4-17-10(8)13-6-12-9/h2,4,6-7H,1,3,5H2,(H,15,16).
What are the key properties of 1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).