2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid

C18H16FN3O2S — CID 156555228

IUPAC2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid
SMILESC[C@H]1CCN1c1nc(-c2ccc(CC(=O)O)c(F)c2)c2ccsc2n1
InChIInChI=1S/C18H16FN3O2S/c1-10-4-6-22(10)18-20-16(13-5-7-25-17(13)21-18)12-3-2-11(9-15(23)24)14(19)8-12/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,23,24)/t10-/m0/s1
InChIKeyRJPYEDBVQRAVRQ-JTQLQIEISA-N
MW357.41 g/mol
LogP3.72
Rot. Bonds4

About 2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid

2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 156555228) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid
PubChem CID156555228
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid
SMILESC[C@H]1CCN1c1nc(-c2ccc(CC(=O)O)c(F)c2)c2ccsc2n1
InChIInChI=1S/C18H16FN3O2S/c1-10-4-6-22(10)18-20-16(13-5-7-25-17(13)21-18)12-3-2-11(9-15(23)24)14(19)8-12/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,23,24)/t10-/m0/s1
InChIKeyRJPYEDBVQRAVRQ-JTQLQIEISA-N
XLogP3.72
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid (CID 156555228) is 2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid is C[C@H]1CCN1c1nc(-c2ccc(CC(=O)O)c(F)c2)c2ccsc2n1.
What is the InChIKey of 2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid?
The InChIKey is RJPYEDBVQRAVRQ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-10-4-6-22(10)18-20-16(13-5-7-25-17(13)21-18)12-3-2-11(9-15(23)24)14(19)8-12/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,23,24)/t10-/m0/s1.
What are the key properties of 2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid?
2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 357.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 156555228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).