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

C18H18N4O2S — CID 156555188

IUPAC2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC[C@H]1CCN1c1nc(Nc2ccc(CC(=O)O)cc2)c2ccsc2n1
InChIInChI=1S/C18H18N4O2S/c1-11-6-8-22(11)18-20-16(14-7-9-25-17(14)21-18)19-13-4-2-12(3-5-13)10-15(23)24/h2-5,7,9,11H,6,8,10H2,1H3,(H,23,24)(H,19,20,21)/t11-/m0/s1
InChIKeyLELNYBNHHOZWAJ-NSHDSACASA-N
MW354.44 g/mol
LogP3.66
Rot. Bonds5

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

2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 156555188) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID156555188
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC[C@H]1CCN1c1nc(Nc2ccc(CC(=O)O)cc2)c2ccsc2n1
InChIInChI=1S/C18H18N4O2S/c1-11-6-8-22(11)18-20-16(14-7-9-25-17(14)21-18)19-13-4-2-12(3-5-13)10-15(23)24/h2-5,7,9,11H,6,8,10H2,1H3,(H,23,24)(H,19,20,21)/t11-/m0/s1
InChIKeyLELNYBNHHOZWAJ-NSHDSACASA-N
XLogP3.66
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 156555188) is 2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid is C[C@H]1CCN1c1nc(Nc2ccc(CC(=O)O)cc2)c2ccsc2n1.
What is the InChIKey of 2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is LELNYBNHHOZWAJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11-6-8-22(11)18-20-16(14-7-9-25-17(14)21-18)19-13-4-2-12(3-5-13)10-15(23)24/h2-5,7,9,11H,6,8,10H2,1H3,(H,23,24)(H,19,20,21)/t11-/m0/s1.
What are the key properties of 2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 354.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 156555188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).