4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine

C20H16N2S2 — CID 7674181

IUPAC4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine
SMILESCc1ccccc1CSc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C20H16N2S2/c1-14-7-5-6-10-16(14)11-23-19-18-17(15-8-3-2-4-9-15)12-24-20(18)22-13-21-19/h2-10,12-13H,11H2,1H3
InChIKeyRDFYQTPCOMKWLR-UHFFFAOYSA-N
MW348.50 g/mol
LogP5.96
Rot. Bonds4

About 4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine

4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 7674181) has the molecular formula C20H16N2S2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine
PubChem CID7674181
Molecular FormulaC20H16N2S2
Molecular Weight348.50 g/mol
Exact Mass348.08
IUPAC Name4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine
SMILESCc1ccccc1CSc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C20H16N2S2/c1-14-7-5-6-10-16(14)11-23-19-18-17(15-8-3-2-4-9-15)12-24-20(18)22-13-21-19/h2-10,12-13H,11H2,1H3
InChIKeyRDFYQTPCOMKWLR-UHFFFAOYSA-N
XLogP5.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.50
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine (CID 7674181) is 4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine is Cc1ccccc1CSc1ncnc2scc(-c3ccccc3)c12.
What is the InChIKey of 4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is RDFYQTPCOMKWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2S2/c1-14-7-5-6-10-16(14)11-23-19-18-17(15-8-3-2-4-9-15)12-24-20(18)22-13-21-19/h2-10,12-13H,11H2,1H3.
What are the key properties of 4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine?
4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 348.50 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 7674181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).