methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate

C14H11N3O3S — CID 3751414

IUPACmethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1Sc1ncnc2onc(C)c12
InChIInChI=1S/C14H11N3O3S/c1-8-11-12(20-17-8)15-7-16-13(11)21-10-6-4-3-5-9(10)14(18)19-2/h3-7H,1-2H3
InChIKeyPICKLOQETIYAEN-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.86
Rot. Bonds3

About methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate

methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate (PubChem CID 3751414) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate
PubChem CID3751414
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Namemethyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1Sc1ncnc2onc(C)c12
InChIInChI=1S/C14H11N3O3S/c1-8-11-12(20-17-8)15-7-16-13(11)21-10-6-4-3-5-9(10)14(18)19-2/h3-7H,1-2H3
InChIKeyPICKLOQETIYAEN-UHFFFAOYSA-N
XLogP2.86
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate 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 methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate?
The IUPAC name of methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate (CID 3751414) is methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate.
What is the SMILES notation for methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate?
The canonical SMILES for methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate is COC(=O)c1ccccc1Sc1ncnc2onc(C)c12.
What is the InChIKey of methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate?
The InChIKey is PICKLOQETIYAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-8-11-12(20-17-8)15-7-16-13(11)21-10-6-4-3-5-9(10)14(18)19-2/h3-7H,1-2H3.
What are the key properties of methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate?
methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate has a molecular weight of 301.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzoate is sourced from PubChem (CID 3751414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).