3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

C14H14N4OS2 — CID 167765980

IUPAC3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCc2ncccn2)nc2scc(C)c2c1=O
InChIInChI=1S/C14H14N4OS2/c1-3-18-13(19)11-9(2)7-20-12(11)17-14(18)21-8-10-15-5-4-6-16-10/h4-7H,3,8H2,1-2H3
InChIKeySSYWQWRXEIOFAW-UHFFFAOYSA-N
MW318.43 g/mol
LogP2.87
Rot. Bonds4

About 3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 167765980) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID167765980
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC Name3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCc2ncccn2)nc2scc(C)c2c1=O
InChIInChI=1S/C14H14N4OS2/c1-3-18-13(19)11-9(2)7-20-12(11)17-14(18)21-8-10-15-5-4-6-16-10/h4-7H,3,8H2,1-2H3
InChIKeySSYWQWRXEIOFAW-UHFFFAOYSA-N
XLogP2.87
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (CID 167765980) is 3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is CCn1c(SCc2ncccn2)nc2scc(C)c2c1=O.
What is the InChIKey of 3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SSYWQWRXEIOFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS2/c1-3-18-13(19)11-9(2)7-20-12(11)17-14(18)21-8-10-15-5-4-6-16-10/h4-7H,3,8H2,1-2H3.
What are the key properties of 3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 318.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-2-(pyrimidin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167765980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).