2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

C15H13FN2O2S2 — CID 135687145

IUPAC2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSCCOc2ccccc2F)nc2ccsc12
InChIInChI=1S/C15H13FN2O2S2/c16-10-3-1-2-4-12(10)20-6-8-21-9-13-17-11-5-7-22-14(11)15(19)18-13/h1-5,7H,6,8-9H2,(H,17,18,19)
InChIKeyZFNGEWXMXOQFOZ-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.44
Rot. Bonds6

About 2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135687145) has the molecular formula C15H13FN2O2S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135687145
Molecular FormulaC15H13FN2O2S2
Molecular Weight336.41 g/mol
Exact Mass336.04
IUPAC Name2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSCCOc2ccccc2F)nc2ccsc12
InChIInChI=1S/C15H13FN2O2S2/c16-10-3-1-2-4-12(10)20-6-8-21-9-13-17-11-5-7-22-14(11)15(19)18-13/h1-5,7H,6,8-9H2,(H,17,18,19)
InChIKeyZFNGEWXMXOQFOZ-UHFFFAOYSA-N
XLogP3.44
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
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 2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135687145) is 2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CSCCOc2ccccc2F)nc2ccsc12.
What is the InChIKey of 2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZFNGEWXMXOQFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S2/c16-10-3-1-2-4-12(10)20-6-8-21-9-13-17-11-5-7-22-14(11)15(19)18-13/h1-5,7H,6,8-9H2,(H,17,18,19).
What are the key properties of 2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 336.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135687145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).