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

C15H18N4O2S — CID 156555239

IUPAC2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC(CC(=O)O)C2)c2ccsc2n1
InChIInChI=1S/C15H18N4O2S/c1-9-2-4-19(9)15-16-13(11-3-5-22-14(11)17-15)18-7-10(8-18)6-12(20)21/h3,5,9-10H,2,4,6-8H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyXKBASXGCNDAXQG-VIFPVBQESA-N
MW318.40 g/mol
LogP2.20
Rot. Bonds4

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

2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid (PubChem CID 156555239) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid
PubChem CID156555239
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC(CC(=O)O)C2)c2ccsc2n1
InChIInChI=1S/C15H18N4O2S/c1-9-2-4-19(9)15-16-13(11-3-5-22-14(11)17-15)18-7-10(8-18)6-12(20)21/h3,5,9-10H,2,4,6-8H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyXKBASXGCNDAXQG-VIFPVBQESA-N
XLogP2.20
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid
CID 156555356
2-(1-thieno[2,3-d]pyrimidin-4-ylazetidin-3-yl)acetic acid
CID 64616447
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462
2-[2-fluoro-4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]phenyl]acetic acid
CID 156555228
3-[4-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]-2-pyridinyl]propanoic acid
CID 156555275
methyl 2-[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
CID 72839733
2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 175435431
2-[(1S,5R)-3-[8,8-difluoro-3-[(2R)-2-methylazetidin-1-yl]-2,4-diazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 155038834
[2-[1-[(7S)-7-methyl-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetyl] 2-[1-[(7R)-7-methyl-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]acetate
CID 170308909
2-[(1R,5S)-3-[(7S)-7-methyl-2-[(2S)-2-methylazetidin-1-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 166793201
N-ethyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-amine
CID 103328306
methyl 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]acetate
CID 164544789

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid (CID 156555239) is 2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid is C[C@H]1CCN1c1nc(N2CC(CC(=O)O)C2)c2ccsc2n1.
What is the InChIKey of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid?
The InChIKey is XKBASXGCNDAXQG-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-9-2-4-19(9)15-16-13(11-3-5-22-14(11)17-15)18-7-10(8-18)6-12(20)21/h3,5,9-10H,2,4,6-8H2,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid?
2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid has a molecular weight of 318.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 156555239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).