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

C13H16N2O2S2 — CID 82146692

IUPAC2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid
SMILESCc1nc(SC(C)(C)C(=O)O)c2c(C)c(C)sc2n1
InChIInChI=1S/C13H16N2O2S2/c1-6-7(2)18-10-9(6)11(15-8(3)14-10)19-13(4,5)12(16)17/h1-5H3,(H,16,17)
InChIKeyDIVKRWPWNQFIII-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.57
Rot. Bonds3

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

2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid (PubChem CID 82146692) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid
PubChem CID82146692
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid
SMILESCc1nc(SC(C)(C)C(=O)O)c2c(C)c(C)sc2n1
InChIInChI=1S/C13H16N2O2S2/c1-6-7(2)18-10-9(6)11(15-8(3)14-10)19-13(4,5)12(16)17/h1-5H3,(H,16,17)
InChIKeyDIVKRWPWNQFIII-UHFFFAOYSA-N
XLogP3.57
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742983
N,N-dimethyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51209452
methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 18775686
N-propan-2-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51184317
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 8951715
propan-2-yl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 858933
N'-acetyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetohydrazide
CID 7680254
(2R)-N-carbamoyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680480
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680376
N-pentan-3-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680393
N-carbamoyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51300576
(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 7362694

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid (CID 82146692) is 2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid is Cc1nc(SC(C)(C)C(=O)O)c2c(C)c(C)sc2n1.
What is the InChIKey of 2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid?
The InChIKey is DIVKRWPWNQFIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-6-7(2)18-10-9(6)11(15-8(3)14-10)19-13(4,5)12(16)17/h1-5H3,(H,16,17).
What are the key properties of 2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid?
2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid has a molecular weight of 296.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 82146692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).