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

C16H16N2OS2 — CID 112783394

IUPAC4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine
SMILESCCOCCSc1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C16H16N2OS2/c1-2-19-8-9-20-15-13-10-14(12-6-4-3-5-7-12)21-16(13)18-11-17-15/h3-7,10-11H,2,8-9H2,1H3
InChIKeyJHPOUAVGENARHK-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.49
Rot. Bonds6

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

4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine (PubChem CID 112783394) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine
PubChem CID112783394
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine
SMILESCCOCCSc1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C16H16N2OS2/c1-2-19-8-9-20-15-13-10-14(12-6-4-3-5-7-12)21-16(13)18-11-17-15/h3-7,10-11H,2,8-9H2,1H3
InChIKeyJHPOUAVGENARHK-UHFFFAOYSA-N
XLogP4.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine (CID 112783394) is 4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine is CCOCCSc1ncnc2sc(-c3ccccc3)cc12.
What is the InChIKey of 4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine?
The InChIKey is JHPOUAVGENARHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-2-19-8-9-20-15-13-10-14(12-6-4-3-5-7-12)21-16(13)18-11-17-15/h3-7,10-11H,2,8-9H2,1H3.
What are the key properties of 4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine?
4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine has a molecular weight of 316.45 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 112783394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).