[2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

C18H25N3O3S2 — CID 7742618

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)OCC(=O)NCCC(C)C)c2c(C)c(C)sc2n1
InChIInChI=1S/C18H25N3O3S2/c1-10(2)6-7-19-14(22)8-24-15(23)9-25-17-16-11(3)12(4)26-18(16)21-13(5)20-17/h10H,6-9H2,1-5H3,(H,19,22)
InChIKeyOOGGRGZHTJMQFJ-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.41
Rot. Bonds8

About [2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

[2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 7742618) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID7742618
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)OCC(=O)NCCC(C)C)c2c(C)c(C)sc2n1
InChIInChI=1S/C18H25N3O3S2/c1-10(2)6-7-19-14(22)8-24-15(23)9-25-17-16-11(3)12(4)26-18(16)21-13(5)20-17/h10H,6-9H2,1-5H3,(H,19,22)
InChIKeyOOGGRGZHTJMQFJ-UHFFFAOYSA-N
XLogP3.41
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7743088
(3,3-dimethyl-2-oxobutyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742983
propan-2-yl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 858933
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7743011
N-(2-methylpropylcarbamoyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4821691
N-[(2S)-3-methylbutan-2-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680321
N-(3-methylbutyl)-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 39085132
[2-(3-methylbutylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904983
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 8951715
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742590
N-pentan-3-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680393
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742890

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 7742618) is [2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is Cc1nc(SCC(=O)OCC(=O)NCCC(C)C)c2c(C)c(C)sc2n1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is OOGGRGZHTJMQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-10(2)6-7-19-14(22)8-24-15(23)9-25-17-16-11(3)12(4)26-18(16)21-13(5)20-17/h10H,6-9H2,1-5H3,(H,19,22).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
[2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 395.55 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 7742618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).