3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid

C18H18N4O2S — CID 156555275

IUPAC3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid
SMILESC[C@H]1CCN1c1nc(-c2ccnc(CCC(=O)O)c2)c2ccsc2n1
InChIInChI=1S/C18H18N4O2S/c1-11-5-8-22(11)18-20-16(14-6-9-25-17(14)21-18)12-4-7-19-13(10-12)2-3-15(23)24/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyKOBSFILUFKELKO-NSHDSACASA-N
MW354.44 g/mol
LogP3.37
Rot. Bonds5

About 3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid

3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid (PubChem CID 156555275) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid
PubChem CID156555275
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid
SMILESC[C@H]1CCN1c1nc(-c2ccnc(CCC(=O)O)c2)c2ccsc2n1
InChIInChI=1S/C18H18N4O2S/c1-11-5-8-22(11)18-20-16(14-6-9-25-17(14)21-18)12-4-7-19-13(10-12)2-3-15(23)24/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyKOBSFILUFKELKO-NSHDSACASA-N
XLogP3.37
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid (CID 156555275) is 3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid is C[C@H]1CCN1c1nc(-c2ccnc(CCC(=O)O)c2)c2ccsc2n1.
What is the InChIKey of 3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid?
The InChIKey is KOBSFILUFKELKO-NSHDSACASA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11-5-8-22(11)18-20-16(14-6-9-25-17(14)21-18)12-4-7-19-13(10-12)2-3-15(23)24/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,23,24)/t11-/m0/s1.
What are the key properties of 3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid?
3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid has a molecular weight of 354.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 156555275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).