2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine

C20H17FN2OS — CID 95922401

IUPAC2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine
SMILESCCc1nc(OCc2ccc(C)cc2)c2sc3cccc(F)c3c2n1
InChIInChI=1S/C20H17FN2OS/c1-3-16-22-18-17-14(21)5-4-6-15(17)25-19(18)20(23-16)24-11-13-9-7-12(2)8-10-13/h4-10H,3,11H2,1-2H3
InChIKeyVZUXHQYMULFOAC-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.43
Rot. Bonds4

About 2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine

2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 95922401) has the molecular formula C20H17FN2OS and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID95922401
Molecular FormulaC20H17FN2OS
Molecular Weight352.43 g/mol
Exact Mass352.10
IUPAC Name2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine
SMILESCCc1nc(OCc2ccc(C)cc2)c2sc3cccc(F)c3c2n1
InChIInChI=1S/C20H17FN2OS/c1-3-16-22-18-17-14(21)5-4-6-15(17)25-19(18)20(23-16)24-11-13-9-7-12(2)8-10-13/h4-10H,3,11H2,1-2H3
InChIKeyVZUXHQYMULFOAC-UHFFFAOYSA-N
XLogP5.43
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine 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-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine (CID 95922401) is 2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine is CCc1nc(OCc2ccc(C)cc2)c2sc3cccc(F)c3c2n1.
What is the InChIKey of 2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is VZUXHQYMULFOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2OS/c1-3-16-22-18-17-14(21)5-4-6-15(17)25-19(18)20(23-16)24-11-13-9-7-12(2)8-10-13/h4-10H,3,11H2,1-2H3.
What are the key properties of 2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine?
2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 352.43 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 95922401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).