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

C10H9BrN2O2S2 — CID 66686966

IUPACmethyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc2sc(Br)c(C)c12
InChIInChI=1S/C10H9BrN2O2S2/c1-5-7-9(16-3-6(14)15-2)12-4-13-10(7)17-8(5)11/h4H,3H2,1-2H3
InChIKeyCXXHQQGTQWOLGN-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.03
Rot. Bonds3

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

methyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 66686966) has the molecular formula C10H9BrN2O2S2 and a molecular weight of 333.23 g/mol. Its IUPAC name is methyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID66686966
Molecular FormulaC10H9BrN2O2S2
Molecular Weight333.23 g/mol
Exact Mass331.93
IUPAC Namemethyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc2sc(Br)c(C)c12
InChIInChI=1S/C10H9BrN2O2S2/c1-5-7-9(16-3-6(14)15-2)12-4-13-10(7)17-8(5)11/h4H,3H2,1-2H3
InChIKeyCXXHQQGTQWOLGN-UHFFFAOYSA-N
XLogP3.03
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 66686966) is methyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1ncnc2sc(Br)c(C)c12.
What is the InChIKey of methyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is CXXHQQGTQWOLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S2/c1-5-7-9(16-3-6(14)15-2)12-4-13-10(7)17-8(5)11/h4H,3H2,1-2H3.
What are the key properties of methyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
methyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 333.23 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 66686966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).