2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol

C13H11N3OS — CID 113228774

IUPAC2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol
SMILESOc1ccccc1CNc1ncnc2ccsc12
InChIInChI=1S/C13H11N3OS/c17-11-4-2-1-3-9(11)7-14-13-12-10(5-6-18-12)15-8-16-13/h1-6,8,17H,7H2,(H,14,15,16)
InChIKeyJDYSWNATWCHDOF-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.01
Rot. Bonds3

About 2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol

2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol (PubChem CID 113228774) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol
PubChem CID113228774
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol
SMILESOc1ccccc1CNc1ncnc2ccsc12
InChIInChI=1S/C13H11N3OS/c17-11-4-2-1-3-9(11)7-14-13-12-10(5-6-18-12)15-8-16-13/h1-6,8,17H,7H2,(H,14,15,16)
InChIKeyJDYSWNATWCHDOF-UHFFFAOYSA-N
XLogP3.01
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol 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-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol?
The IUPAC name of 2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol (CID 113228774) is 2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol.
What is the SMILES notation for 2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol?
The canonical SMILES for 2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol is Oc1ccccc1CNc1ncnc2ccsc12.
What is the InChIKey of 2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol?
The InChIKey is JDYSWNATWCHDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c17-11-4-2-1-3-9(11)7-14-13-12-10(5-6-18-12)15-8-16-13/h1-6,8,17H,7H2,(H,14,15,16).
What are the key properties of 2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol?
2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol has a molecular weight of 257.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]phenol is sourced from PubChem (CID 113228774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).