2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C17H17FN2O2S2 — CID 7250166

IUPAC2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSCCOc3ccc(F)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H17FN2O2S2/c1-10-11(2)24-17-15(10)16(21)19-14(20-17)9-23-8-7-22-13-5-3-12(18)4-6-13/h3-6H,7-9H2,1-2H3,(H,19,20,21)
InChIKeyBPMQUQYEUNSCAC-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.05
Rot. Bonds6

About 2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7250166) has the molecular formula C17H17FN2O2S2 and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7250166
Molecular FormulaC17H17FN2O2S2
Molecular Weight364.47 g/mol
Exact Mass364.07
IUPAC Name2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSCCOc3ccc(F)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H17FN2O2S2/c1-10-11(2)24-17-15(10)16(21)19-14(20-17)9-23-8-7-22-13-5-3-12(18)4-6-13/h3-6H,7-9H2,1-2H3,(H,19,20,21)
InChIKeyBPMQUQYEUNSCAC-UHFFFAOYSA-N
XLogP4.05
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.05
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-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7250166) is 2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSCCOc3ccc(F)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BPMQUQYEUNSCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S2/c1-10-11(2)24-17-15(10)16(21)19-14(20-17)9-23-8-7-22-13-5-3-12(18)4-6-13/h3-6H,7-9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 364.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)ethylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7250166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).