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

C21H17FN2O3S2 — CID 53366563

IUPAC2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCCOc3ccc(F)cc3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C21H17FN2O3S2/c1-26-16-8-4-15(5-9-16)24-20(25)19-18(10-12-28-19)23-21(24)29-13-11-27-17-6-2-14(22)3-7-17/h2-10,12H,11,13H2,1H3
InChIKeyHQPFRVKFIVPQTI-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.77
Rot. Bonds7

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

2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 53366563) has the molecular formula C21H17FN2O3S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID53366563
Molecular FormulaC21H17FN2O3S2
Molecular Weight428.51 g/mol
Exact Mass428.07
IUPAC Name2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCCOc3ccc(F)cc3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C21H17FN2O3S2/c1-26-16-8-4-15(5-9-16)24-20(25)19-18(10-12-28-19)23-21(24)29-13-11-27-17-6-2-14(22)3-7-17/h2-10,12H,11,13H2,1H3
InChIKeyHQPFRVKFIVPQTI-UHFFFAOYSA-N
XLogP4.77
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366429
3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 5201796
3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 5052920
2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53490227
3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4127637
1-[2-[3-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 39346501
1-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4828401
N-(3,5-dimethoxyphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329351
3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35200083
2-[3-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 20917907
2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide
CID 71825235

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one (CID 53366563) is 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one is COc1ccc(-n2c(SCCOc3ccc(F)cc3)nc3ccsc3c2=O)cc1.
What is the InChIKey of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is HQPFRVKFIVPQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S2/c1-26-16-8-4-15(5-9-16)24-20(25)19-18(10-12-28-19)23-21(24)29-13-11-27-17-6-2-14(22)3-7-17/h2-10,12H,11,13H2,1H3.
What are the key properties of 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 428.51 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 53366563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).