2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C15H20N2O2S2 — CID 78763312

IUPAC2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCCOCC)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C15H20N2O2S2/c1-5-7-17-14(18)12-10(3)11(4)21-13(12)16-15(17)20-9-8-19-6-2/h5H,1,6-9H2,2-4H3
InChIKeySMXFOJYQYHNNMX-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.39
Rot. Bonds7

About 2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 78763312) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID78763312
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCCOCC)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C15H20N2O2S2/c1-5-7-17-14(18)12-10(3)11(4)21-13(12)16-15(17)20-9-8-19-6-2/h5H,1,6-9H2,2-4H3
InChIKeySMXFOJYQYHNNMX-UHFFFAOYSA-N
XLogP3.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 78763312) is 2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCCOCC)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is SMXFOJYQYHNNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-5-7-17-14(18)12-10(3)11(4)21-13(12)16-15(17)20-9-8-19-6-2/h5H,1,6-9H2,2-4H3.
What are the key properties of 2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 324.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 78763312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).