2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C17H15FN2O2S2 — CID 112784883

IUPAC2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCCOc2ccccc2F)nc2sccc2c1=O
InChIInChI=1S/C17H15FN2O2S2/c1-2-8-20-16(21)12-7-10-23-15(12)19-17(20)24-11-9-22-14-6-4-3-5-13(14)18/h2-7,10H,1,8-9,11H2
InChIKeyNXACRKDIMOAQAR-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.95
Rot. Bonds7

About 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 112784883) has the molecular formula C17H15FN2O2S2 and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID112784883
Molecular FormulaC17H15FN2O2S2
Molecular Weight362.45 g/mol
Exact Mass362.06
IUPAC Name2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCCOc2ccccc2F)nc2sccc2c1=O
InChIInChI=1S/C17H15FN2O2S2/c1-2-8-20-16(21)12-7-10-23-15(12)19-17(20)24-11-9-22-14-6-4-3-5-13(14)18/h2-7,10H,1,8-9,11H2
InChIKeyNXACRKDIMOAQAR-UHFFFAOYSA-N
XLogP3.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784888
3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
CID 17400646
3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35200083
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 130188489
propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 102603041
2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 25484945
N,N-diethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 78764090
N-(2-acetylphenyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29243747
2-(6-fluoroquinazolin-4-yl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 133425874
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 51140921
N-(furan-2-ylmethyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7201820
N-(2-methylpropyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 42794276

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 112784883) is 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCCOc2ccccc2F)nc2sccc2c1=O.
What is the InChIKey of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is NXACRKDIMOAQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2S2/c1-2-8-20-16(21)12-7-10-23-15(12)19-17(20)24-11-9-22-14-6-4-3-5-13(14)18/h2-7,10H,1,8-9,11H2.
What are the key properties of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 362.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 112784883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).