ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate

C13H17N3O2S2 — CID 103334493

IUPACethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(NC)nc2sc(CC)cc12
InChIInChI=1S/C13H17N3O2S2/c1-4-8-6-9-11(19-7-10(17)18-5-2)15-13(14-3)16-12(9)20-8/h6H,4-5,7H2,1-3H3,(H,14,15,16)
InChIKeyMQDFYZLWGZVZKR-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.95
Rot. Bonds6

About ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate

ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate (PubChem CID 103334493) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
PubChem CID103334493
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Nameethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(NC)nc2sc(CC)cc12
InChIInChI=1S/C13H17N3O2S2/c1-4-8-6-9-11(19-7-10(17)18-5-2)15-13(14-3)16-12(9)20-8/h6H,4-5,7H2,1-3H3,(H,14,15,16)
InChIKeyMQDFYZLWGZVZKR-UHFFFAOYSA-N
XLogP2.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]acetate
CID 103325279
2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropan-1-ol
CID 103335360
6-ethyl-4-(2-methoxyethylsulfanyl)-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103334389
4-benzylsulfanyl-6-ethyl-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103334260
6-ethyl-N-methyl-4-pyrimidin-2-ylsulfanylthieno[2,3-d]pyrimidin-2-amine
CID 103334120
6-ethyl-N-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]thieno[2,3-d]pyrimidin-2-amine
CID 103335325
ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate
CID 114044801
1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 39075356
2-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-methylamino]ethanol
CID 103324497
ethyl 2-[(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
CID 103332795
2-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-propan-2-ylamino]acetamide
CID 103326354
4-N,6-diethyl-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate (CID 103334493) is ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1nc(NC)nc2sc(CC)cc12.
What is the InChIKey of ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate?
The InChIKey is MQDFYZLWGZVZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-4-8-6-9-11(19-7-10(17)18-5-2)15-13(14-3)16-12(9)20-8/h6H,4-5,7H2,1-3H3,(H,14,15,16).
What are the key properties of ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate?
ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate has a molecular weight of 311.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 103334493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).