4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine

C18H13FN2OS — CID 3458131

IUPAC4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1nc(SCc2ccc(F)cc2)c2oc3ccccc3c2n1
InChIInChI=1S/C18H13FN2OS/c1-11-20-16-14-4-2-3-5-15(14)22-17(16)18(21-11)23-10-12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
InChIKeyBXYNVRSBWLAKGL-UHFFFAOYSA-N
MW324.38 g/mol
LogP5.12
Rot. Bonds3

About 4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine

4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 3458131) has the molecular formula C18H13FN2OS and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID3458131
Molecular FormulaC18H13FN2OS
Molecular Weight324.38 g/mol
Exact Mass324.07
IUPAC Name4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1nc(SCc2ccc(F)cc2)c2oc3ccccc3c2n1
InChIInChI=1S/C18H13FN2OS/c1-11-20-16-14-4-2-3-5-15(14)22-17(16)18(21-11)23-10-12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
InChIKeyBXYNVRSBWLAKGL-UHFFFAOYSA-N
XLogP5.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[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 4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine (CID 3458131) is 4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine is Cc1nc(SCc2ccc(F)cc2)c2oc3ccccc3c2n1.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is BXYNVRSBWLAKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2OS/c1-11-20-16-14-4-2-3-5-15(14)22-17(16)18(21-11)23-10-12-6-8-13(19)9-7-12/h2-9H,10H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 324.38 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 3458131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).