tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate

C14H19N3O2S2 — CID 103335390

IUPACtert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
SMILESCCNc1nc(SCC(=O)OC(C)(C)C)c2ccsc2n1
InChIInChI=1S/C14H19N3O2S2/c1-5-15-13-16-11-9(6-7-20-11)12(17-13)21-8-10(18)19-14(2,3)4/h6-7H,5,8H2,1-4H3,(H,15,16,17)
InChIKeyCRJNJTJYXQXGMY-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.56
Rot. Bonds5

About tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate

tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate (PubChem CID 103335390) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
PubChem CID103335390
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC Nametert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
SMILESCCNc1nc(SCC(=O)OC(C)(C)C)c2ccsc2n1
InChIInChI=1S/C14H19N3O2S2/c1-5-15-13-16-11-9(6-7-20-11)12(17-13)21-8-10(18)19-14(2,3)4/h6-7H,5,8H2,1-4H3,(H,15,16,17)
InChIKeyCRJNJTJYXQXGMY-UHFFFAOYSA-N
XLogP3.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate (CID 103335390) is tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate is CCNc1nc(SCC(=O)OC(C)(C)C)c2ccsc2n1.
What is the InChIKey of tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate?
The InChIKey is CRJNJTJYXQXGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-5-15-13-16-11-9(6-7-20-11)12(17-13)21-8-10(18)19-14(2,3)4/h6-7H,5,8H2,1-4H3,(H,15,16,17).
What are the key properties of tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate?
tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate has a molecular weight of 325.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(ethylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 103335390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).