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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Related Compounds

3-Amino-2-[3-(4-pyrimidin-2-yl-piperazin-1-yl)-propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 10453825
4-methyl-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide
CID 99842039
N,2-dimethyl-N-(3-thienylmethyl)pyrimidine-5-carboxamide
CID 131916753
3-Methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 36568757
2-[4-(Dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 133902304
2-[(2-Pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxamide
CID 4813740
5,6-dimethyl-2-[(1R)-1-pyrimidin-2-ylsulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7932839
5,6-dimethyl-2-[(1S)-1-pyrimidin-2-ylsulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7932840
2-[[2-(4-Pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxamide
CID 8543178
3,5,6-Trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 10043259
5,6-dimethyl-2-(3-pyrimidin-2-ylsulfanylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 16359783
(4-Pyrimidin-2-ylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 17398737

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).