[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C16H20N4O4S2 — CID 8951684

IUPAC[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ncnc2sccc12)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H20N4O4S2/c1-9(12(22)19-15(23)20-16(2,3)4)24-11(21)7-26-14-10-5-6-25-13(10)17-8-18-14/h5-6,8-9H,7H2,1-4H3,(H2,19,20,22,23)/t9-/m1/s1
InChIKeyNHRBWBKQOCMYPQ-SECBINFHSA-N
MW396.49 g/mol
LogP2.34
Rot. Bonds5

About [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 8951684) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID8951684
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ncnc2sccc12)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H20N4O4S2/c1-9(12(22)19-15(23)20-16(2,3)4)24-11(21)7-26-14-10-5-6-25-13(10)17-8-18-14/h5-6,8-9H,7H2,1-4H3,(H2,19,20,22,23)/t9-/m1/s1
InChIKeyNHRBWBKQOCMYPQ-SECBINFHSA-N
XLogP2.34
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate with MolForge

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Related Compounds

[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735709
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951494
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951561
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951579
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735986
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7736007
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 11914441
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735994
2-hydroxyethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 24518916
N-[[(2R)-butan-2-yl]carbamoyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 7889493
[2-(2-methylpropylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735780
methyl 2-[[2-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)oxyacetyl]amino]acetate
CID 7735786

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 8951684) is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is C[C@@H](OC(=O)CSc1ncnc2sccc12)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is NHRBWBKQOCMYPQ-SECBINFHSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-9(12(22)19-15(23)20-16(2,3)4)24-11(21)7-26-14-10-5-6-25-13(10)17-8-18-14/h5-6,8-9H,7H2,1-4H3,(H2,19,20,22,23)/t9-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 396.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 8951684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).