1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid

C22H22N4O5S — CID 123580910

IUPAC1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(O)cc(-c3nc(N4CCOCC4)c4sccc4n3)c2)C1
InChIInChI=1S/C22H22N4O5S/c27-16-10-14(9-15(11-16)21(28)26-3-1-13(12-26)22(29)30)19-23-17-2-8-32-18(17)20(24-19)25-4-6-31-7-5-25/h2,8-11,13,27H,1,3-7,12H2,(H,29,30)
InChIKeyQVGHGLKOUFVIQF-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.45
Rot. Bonds4

About 1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid

1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 123580910) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID123580910
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(O)cc(-c3nc(N4CCOCC4)c4sccc4n3)c2)C1
InChIInChI=1S/C22H22N4O5S/c27-16-10-14(9-15(11-16)21(28)26-3-1-13(12-26)22(29)30)19-23-17-2-8-32-18(17)20(24-19)25-4-6-31-7-5-25/h2,8-11,13,27H,1,3-7,12H2,(H,29,30)
InChIKeyQVGHGLKOUFVIQF-UHFFFAOYSA-N
XLogP2.45
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid (CID 123580910) is 1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2cc(O)cc(-c3nc(N4CCOCC4)c4sccc4n3)c2)C1.
What is the InChIKey of 1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QVGHGLKOUFVIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c27-16-10-14(9-15(11-16)21(28)26-3-1-13(12-26)22(29)30)19-23-17-2-8-32-18(17)20(24-19)25-4-6-31-7-5-25/h2,8-11,13,27H,1,3-7,12H2,(H,29,30).
What are the key properties of 1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid?
1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 454.51 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 123580910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).