4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine

C19H13FN2S2 — CID 16541507

IUPAC4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine
SMILESFc1cccc(CSc2ncnc3sc(-c4ccccc4)cc23)c1
InChIInChI=1S/C19H13FN2S2/c20-15-8-4-5-13(9-15)11-23-18-16-10-17(14-6-2-1-3-7-14)24-19(16)22-12-21-18/h1-10,12H,11H2
InChIKeyJYEGQYYFDRKWGK-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.79
Rot. Bonds4

About 4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine

4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine (PubChem CID 16541507) has the molecular formula C19H13FN2S2 and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine
PubChem CID16541507
Molecular FormulaC19H13FN2S2
Molecular Weight352.46 g/mol
Exact Mass352.05
IUPAC Name4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine
SMILESFc1cccc(CSc2ncnc3sc(-c4ccccc4)cc23)c1
InChIInChI=1S/C19H13FN2S2/c20-15-8-4-5-13(9-15)11-23-18-16-10-17(14-6-2-1-3-7-14)24-19(16)22-12-21-18/h1-10,12H,11H2
InChIKeyJYEGQYYFDRKWGK-UHFFFAOYSA-N
XLogP5.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine (CID 16541507) is 4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine is Fc1cccc(CSc2ncnc3sc(-c4ccccc4)cc23)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine?
The InChIKey is JYEGQYYFDRKWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2S2/c20-15-8-4-5-13(9-15)11-23-18-16-10-17(14-6-2-1-3-7-14)24-19(16)22-12-21-18/h1-10,12H,11H2.
What are the key properties of 4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine?
4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine has a molecular weight of 352.46 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 16541507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).