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

C13H16N2O3S2 — CID 704289

IUPACethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C
InChIInChI=1S/C13H16N2O3S2/c1-5-18-9(16)6-19-13-14-11-10(12(17)15(13)4)7(2)8(3)20-11/h5-6H2,1-4H3
InChIKeyBHRFJPASPWSNNT-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.27
Rot. Bonds4

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

ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (PubChem CID 704289) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
PubChem CID704289
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Nameethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C
InChIInChI=1S/C13H16N2O3S2/c1-5-18-9(16)6-19-13-14-11-10(12(17)15(13)4)7(2)8(3)20-11/h5-6H2,1-4H3
InChIKeyBHRFJPASPWSNNT-UHFFFAOYSA-N
XLogP2.27
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (CID 704289) is ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is CCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C.
What is the InChIKey of ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The InChIKey is BHRFJPASPWSNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-5-18-9(16)6-19-13-14-11-10(12(17)15(13)4)7(2)8(3)20-11/h5-6H2,1-4H3.
What are the key properties of ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate has a molecular weight of 312.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 704289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).