[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

C18H25N3O3S2 — CID 8951715

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)O[C@@H](C)C(=O)NC(C)(C)C)c2c(C)c(C)sc2n1
InChIInChI=1S/C18H25N3O3S2/c1-9-11(3)26-17-14(9)16(19-12(4)20-17)25-8-13(22)24-10(2)15(23)21-18(5,6)7/h10H,8H2,1-7H3,(H,21,23)/t10-/m0/s1
InChIKeyCBFVCYGWGUMWKM-JTQLQIEISA-N
MW395.55 g/mol
LogP3.56
Rot. Bonds5

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 8951715) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID8951715
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1nc(SCC(=O)O[C@@H](C)C(=O)NC(C)(C)C)c2c(C)c(C)sc2n1
InChIInChI=1S/C18H25N3O3S2/c1-9-11(3)26-17-14(9)16(19-12(4)20-17)25-8-13(22)24-10(2)15(23)21-18(5,6)7/h10H,8H2,1-7H3,(H,21,23)/t10-/m0/s1
InChIKeyCBFVCYGWGUMWKM-JTQLQIEISA-N
XLogP3.56
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 8951715) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is Cc1nc(SCC(=O)O[C@@H](C)C(=O)NC(C)(C)C)c2c(C)c(C)sc2n1.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is CBFVCYGWGUMWKM-JTQLQIEISA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-9-11(3)26-17-14(9)16(19-12(4)20-17)25-8-13(22)24-10(2)15(23)21-18(5,6)7/h10H,8H2,1-7H3,(H,21,23)/t10-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 395.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 8951715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).