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

C23H21FN2O2S — CID 11718455

IUPAC4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
SMILESCCc1cccc(OCCCOc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C23H21FN2O2S/c1-2-16-5-3-6-19(13-16)27-11-4-12-28-22-21-20(14-29-23(21)26-15-25-22)17-7-9-18(24)10-8-17/h3,5-10,13-15H,2,4,11-12H2,1H3
InChIKeyNAMZLNCGEWXEAY-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.91
Rot. Bonds8

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

4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine (PubChem CID 11718455) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
PubChem CID11718455
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC Name4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
SMILESCCc1cccc(OCCCOc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C23H21FN2O2S/c1-2-16-5-3-6-19(13-16)27-11-4-12-28-22-21-20(14-29-23(21)26-15-25-22)17-7-9-18(24)10-8-17/h3,5-10,13-15H,2,4,11-12H2,1H3
InChIKeyNAMZLNCGEWXEAY-UHFFFAOYSA-N
XLogP5.91
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.91
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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Related Compounds

4-Chloro-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 708734
4-Phenoxythieno[2,3-d]pyrimidine
CID 710993
5-[2-(2,5-Dimethoxyphenyl)ethyl]thieno[2,3-D]pyrimidine-2,4-Diamine
CID 457378
2-[[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 1946404
3-{[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}propan-1-ol
CID 1948833
2-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-N,N-dimethylacetamide
CID 2088075
N-ethyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2117377
T5282004
CID 2468821
7-[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one
CID 3788398
4-[4-(5-Fluoro-2-methoxybenzyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 4389209
N-[3-({5-phenylthieno[2,3-d]pyrimidin-4-yl}oxy)phenyl]acetamide
CID 4582216
4-(4-Methylphenoxy)thieno[2,3-d]pyrimidine
CID 710977

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine (CID 11718455) is 4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine is CCc1cccc(OCCCOc2ncnc3scc(-c4ccc(F)cc4)c23)c1.
What is the InChIKey of 4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The InChIKey is NAMZLNCGEWXEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c1-2-16-5-3-6-19(13-16)27-11-4-12-28-22-21-20(14-29-23(21)26-15-25-22)17-7-9-18(24)10-8-17/h3,5-10,13-15H,2,4,11-12H2,1H3.
What are the key properties of 4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine has a molecular weight of 408.50 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethylphenoxy)propoxy]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 11718455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).