ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate

C12H15N3O2S2 — CID 64662166

IUPACethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1nc(N)c2ccsc2n1
InChIInChI=1S/C12H15N3O2S2/c1-3-8(11(16)17-4-2)19-12-14-9(13)7-5-6-18-10(7)15-12/h5-6,8H,3-4H2,1-2H3,(H2,13,14,15)
InChIKeyJOECMIONBXLXJG-UHFFFAOYSA-N
MW297.41 g/mol
LogP2.71
Rot. Bonds5

About ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate

ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate (PubChem CID 64662166) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate
PubChem CID64662166
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Nameethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1nc(N)c2ccsc2n1
InChIInChI=1S/C12H15N3O2S2/c1-3-8(11(16)17-4-2)19-12-14-9(13)7-5-6-18-10(7)15-12/h5-6,8H,3-4H2,1-2H3,(H2,13,14,15)
InChIKeyJOECMIONBXLXJG-UHFFFAOYSA-N
XLogP2.71
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate (CID 64662166) is ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate is CCOC(=O)C(CC)Sc1nc(N)c2ccsc2n1.
What is the InChIKey of ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate?
The InChIKey is JOECMIONBXLXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-3-8(11(16)17-4-2)19-12-14-9(13)7-5-6-18-10(7)15-12/h5-6,8H,3-4H2,1-2H3,(H2,13,14,15).
What are the key properties of ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate?
ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate has a molecular weight of 297.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 64662166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).