3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C20H14BrFN2O2S2 — CID 53366429

IUPAC3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCCOc2ccc(F)cc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H14BrFN2O2S2/c21-13-1-5-15(6-2-13)24-19(25)18-17(9-11-27-18)23-20(24)28-12-10-26-16-7-3-14(22)4-8-16/h1-9,11H,10,12H2
InChIKeyCSDSMJMCSDNALK-UHFFFAOYSA-N
MW477.38 g/mol
LogP5.52
Rot. Bonds6

About 3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 53366429) has the molecular formula C20H14BrFN2O2S2 and a molecular weight of 477.38 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID53366429
Molecular FormulaC20H14BrFN2O2S2
Molecular Weight477.38 g/mol
Exact Mass475.97
IUPAC Name3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCCOc2ccc(F)cc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H14BrFN2O2S2/c21-13-1-5-15(6-2-13)24-19(25)18-17(9-11-27-18)23-20(24)28-12-10-26-16-7-3-14(22)4-8-16/h1-9,11H,10,12H2
InChIKeyCSDSMJMCSDNALK-UHFFFAOYSA-N
XLogP5.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.38
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53366563
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 5052920
2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 3521435
3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 3586736
2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53490227
N-(4-bromophenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328805
2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4124964
1-bromo-4-[2-(4-fluorophenyl)sulfanylethoxy]benzene
CID 60623467
3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35200083
3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 5201796
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole
CID 2536216
3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 53366429) is 3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCCOc2ccc(F)cc2)n1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CSDSMJMCSDNALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN2O2S2/c21-13-1-5-15(6-2-13)24-19(25)18-17(9-11-27-18)23-20(24)28-12-10-26-16-7-3-14(22)4-8-16/h1-9,11H,10,12H2.
What are the key properties of 3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 477.38 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 53366429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).