4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

C38H22N4OS — CID 118245317

IUPAC4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc(-c5ncnc6c5sc5ccccc56)c4)cc3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C38H22N4OS/c1-2-9-25(10-3-1)38-41-32(36-34(42-38)28-13-4-6-15-30(28)43-36)24-19-17-23(18-20-24)26-11-8-12-27(21-26)33-37-35(40-22-39-33)29-14-5-7-16-31(29)44-37/h1-22H
InChIKeyOFSIUNLHICSTKK-UHFFFAOYSA-N
MW582.69 g/mol
LogP10.20
Rot. Bonds4

About 4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118245317) has the molecular formula C38H22N4OS and a molecular weight of 582.69 g/mol. Its IUPAC name is 4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118245317
Molecular FormulaC38H22N4OS
Molecular Weight582.69 g/mol
Exact Mass582.15
IUPAC Name4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc(-c5ncnc6c5sc5ccccc56)c4)cc3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C38H22N4OS/c1-2-9-25(10-3-1)38-41-32(36-34(42-38)28-13-4-6-15-30(28)43-36)24-19-17-23(18-20-24)26-11-8-12-27(21-26)33-37-35(40-22-39-33)29-14-5-7-16-31(29)44-37/h1-22H
InChIKeyOFSIUNLHICSTKK-UHFFFAOYSA-N
XLogP10.20
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[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-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 118245317) is 4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccc(-c5ncnc6c5sc5ccccc56)c4)cc3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of 4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is OFSIUNLHICSTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4OS/c1-2-9-25(10-3-1)38-41-32(36-34(42-38)28-13-4-6-15-30(28)43-36)24-19-17-23(18-20-24)26-11-8-12-27(21-26)33-37-35(40-22-39-33)29-14-5-7-16-31(29)44-37/h1-22H.
What are the key properties of 4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 582.69 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118245317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).