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

C18H14N2OS — CID 4239001

IUPAC4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1ccc(CSc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C18H14N2OS/c1-12-6-8-13(9-7-12)10-22-18-17-16(19-11-20-18)14-4-2-3-5-15(14)21-17/h2-9,11H,10H2,1H3
InChIKeyYJIMRQYNSJBVEG-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.98
Rot. Bonds3

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

4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 4239001) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID4239001
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC Name4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1ccc(CSc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C18H14N2OS/c1-12-6-8-13(9-7-12)10-22-18-17-16(19-11-20-18)14-4-2-3-5-15(14)21-17/h2-9,11H,10H2,1H3
InChIKeyYJIMRQYNSJBVEG-UHFFFAOYSA-N
XLogP4.98
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine (CID 4239001) is 4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine is Cc1ccc(CSc2ncnc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is YJIMRQYNSJBVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS/c1-12-6-8-13(9-7-12)10-22-18-17-16(19-11-20-18)14-4-2-3-5-15(14)21-17/h2-9,11H,10H2,1H3.
What are the key properties of 4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 306.39 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 4239001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).