methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate

C15H13N3O2S — CID 44583610

IUPACmethyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2ncnc3ccsc23)cc1
InChIInChI=1S/C15H13N3O2S/c1-18(11-5-3-10(4-6-11)15(19)20-2)14-13-12(7-8-21-13)16-9-17-14/h3-9H,1-2H3
InChIKeyCDTIOJAMHFMBHS-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.25
Rot. Bonds3

About methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate

methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 44583610) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate
PubChem CID44583610
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Namemethyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2ncnc3ccsc23)cc1
InChIInChI=1S/C15H13N3O2S/c1-18(11-5-3-10(4-6-11)15(19)20-2)14-13-12(7-8-21-13)16-9-17-14/h3-9H,1-2H3
InChIKeyCDTIOJAMHFMBHS-UHFFFAOYSA-N
XLogP3.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]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 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate (CID 44583610) is methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate is COC(=O)c1ccc(N(C)c2ncnc3ccsc23)cc1.
What is the InChIKey of methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is CDTIOJAMHFMBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-18(11-5-3-10(4-6-11)15(19)20-2)14-13-12(7-8-21-13)16-9-17-14/h3-9H,1-2H3.
What are the key properties of methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate?
methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 299.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 44583610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).