3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C17H18N2O2S2 — CID 3245688

IUPAC3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C17H18N2O2S2/c1-3-19-16(21)15-13(9-11(2)23-15)18-17(19)22-10-14(20)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyXXHLCEXXBPUBIH-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.27
Rot. Bonds5

About 3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 3245688) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID3245688
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Name3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C17H18N2O2S2/c1-3-19-16(21)15-13(9-11(2)23-15)18-17(19)22-10-14(20)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyXXHLCEXXBPUBIH-UHFFFAOYSA-N
XLogP3.27
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 3245688) is 3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2.
What is the InChIKey of 3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is XXHLCEXXBPUBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-3-19-16(21)15-13(9-11(2)23-15)18-17(19)22-10-14(20)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of 3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 346.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3245688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).