methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

C13H16N2O2S2 — CID 1463190

IUPACmethyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCCc1nc(SCC(=O)OC)c2c(C)c(C)sc2n1
InChIInChI=1S/C13H16N2O2S2/c1-5-9-14-12(18-6-10(16)17-4)11-7(2)8(3)19-13(11)15-9/h5-6H2,1-4H3
InChIKeyLQKXTXVALDDHQV-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.14
Rot. Bonds4

About methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 1463190) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID1463190
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Namemethyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCCc1nc(SCC(=O)OC)c2c(C)c(C)sc2n1
InChIInChI=1S/C13H16N2O2S2/c1-5-9-14-12(18-6-10(16)17-4)11-7(2)8(3)19-13(11)15-9/h5-6H2,1-4H3
InChIKeyLQKXTXVALDDHQV-UHFFFAOYSA-N
XLogP3.14
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 3545327
N-cyclohexyl-2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1463196
methyl 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylacetate
CID 80978520
2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 645193
2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1463213
propan-2-yl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 858933
2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(3-methoxyphenyl)ethanone
CID 1463283
1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 3197524
methyl 2-(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 66686575
(3,3-dimethyl-2-oxobutyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742983
N-pentan-3-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680393
methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate
CID 18378938

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 1463190) is methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is CCc1nc(SCC(=O)OC)c2c(C)c(C)sc2n1.
What is the InChIKey of methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is LQKXTXVALDDHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-5-9-14-12(18-6-10(16)17-4)11-7(2)8(3)19-13(11)15-9/h5-6H2,1-4H3.
What are the key properties of methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 296.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 1463190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).