3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C12H16N2OS2 — CID 84602918

IUPAC3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCSc1nc2sc(C)c(C)c2c(=O)n1CC
InChIInChI=1S/C12H16N2OS2/c1-5-14-11(15)9-7(3)8(4)17-10(9)13-12(14)16-6-2/h5-6H2,1-4H3
InChIKeyXOWDDMYULCXCGC-UHFFFAOYSA-N
MW268.41 g/mol
LogP3.21
Rot. Bonds3

About 3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 84602918) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID84602918
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCSc1nc2sc(C)c(C)c2c(=O)n1CC
InChIInChI=1S/C12H16N2OS2/c1-5-14-11(15)9-7(3)8(4)17-10(9)13-12(14)16-6-2/h5-6H2,1-4H3
InChIKeyXOWDDMYULCXCGC-UHFFFAOYSA-N
XLogP3.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 111537016
3-ethyl-5,6-dimethyl-2-(2-propan-2-yloxyethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 84602912
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 31132776
3-ethyl-5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2491927
3-ethyl-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 933824
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 3262352
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 84602913
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7739501
N-[(2R)-butan-2-yl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2491812
3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 38855408
N-(4-acetylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1206737

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 84602918) is 3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCSc1nc2sc(C)c(C)c2c(=O)n1CC.
What is the InChIKey of 3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is XOWDDMYULCXCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-5-14-11(15)9-7(3)8(4)17-10(9)13-12(14)16-6-2/h5-6H2,1-4H3.
What are the key properties of 3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 268.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 84602918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).