methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate

C13H16N2O2S2 — CID 18775686

IUPACmethyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1nc(C)nc2sc(C)c(C)c12
InChIInChI=1S/C13H16N2O2S2/c1-6-7(2)18-11-10(6)12(15-9(4)14-11)19-8(3)13(16)17-5/h8H,1-5H3
InChIKeyNBSMJVJIICUOTF-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.27
Rot. Bonds3

About methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate

methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate (PubChem CID 18775686) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
PubChem CID18775686
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Namemethyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1nc(C)nc2sc(C)c(C)c12
InChIInChI=1S/C13H16N2O2S2/c1-6-7(2)18-11-10(6)12(15-9(4)14-11)19-8(3)13(16)17-5/h8H,1-5H3
InChIKeyNBSMJVJIICUOTF-UHFFFAOYSA-N
XLogP3.27
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-carbamoyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680480
N-propan-2-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51184317
N,N-dimethyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51209452
methyl (2S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanoate
CID 7887759
methyl (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanoate
CID 7887761
(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 7362694
(2S)-N-(2-methoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680455
N-[(4-methylphenyl)methyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 84881540
(2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 7631537
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680548
(2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 8952211
(2R)-N-(2-cyanoethyl)-N-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 8952280

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate (CID 18775686) is methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate is COC(=O)C(C)Sc1nc(C)nc2sc(C)c(C)c12.
What is the InChIKey of methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is NBSMJVJIICUOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-6-7(2)18-11-10(6)12(15-9(4)14-11)19-8(3)13(16)17-5/h8H,1-5H3.
What are the key properties of methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 296.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 18775686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).