5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine

C22H19FN2O2S — CID 11625364

IUPAC5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine
SMILESCc1cccc(OCCCOc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C22H19FN2O2S/c1-15-4-2-5-18(12-15)26-10-3-11-27-21-20-19(13-28-22(20)25-14-24-21)16-6-8-17(23)9-7-16/h2,4-9,12-14H,3,10-11H2,1H3
InChIKeyNIQYCFLTUPCEDK-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.65
Rot. Bonds7

About 5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine

5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine (PubChem CID 11625364) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine
PubChem CID11625364
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC Name5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine
SMILESCc1cccc(OCCCOc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C22H19FN2O2S/c1-15-4-2-5-18(12-15)26-10-3-11-27-21-20-19(13-28-22(20)25-14-24-21)16-6-8-17(23)9-7-16/h2,4-9,12-14H,3,10-11H2,1H3
InChIKeyNIQYCFLTUPCEDK-UHFFFAOYSA-N
XLogP5.65
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.65
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 5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine (CID 11625364) is 5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine is Cc1cccc(OCCCOc2ncnc3scc(-c4ccc(F)cc4)c23)c1.
What is the InChIKey of 5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine?
The InChIKey is NIQYCFLTUPCEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c1-15-4-2-5-18(12-15)26-10-3-11-27-21-20-19(13-28-22(20)25-14-24-21)16-6-8-17(23)9-7-16/h2,4-9,12-14H,3,10-11H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine?
5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine has a molecular weight of 394.47 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-[3-(3-methylphenoxy)propoxy]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 11625364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).