[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C17H13F2N3O3S2 — CID 8951561

IUPAC[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ncnc2sccc12)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H13F2N3O3S2/c1-9(15(24)22-13-6-10(18)2-3-12(13)19)25-14(23)7-27-17-11-4-5-26-16(11)20-8-21-17/h2-6,8-9H,7H2,1H3,(H,22,24)/t9-/m1/s1
InChIKeyXCBIBSNJTSZMCG-SECBINFHSA-N
MW409.44 g/mol
LogP3.63
Rot. Bonds6

About [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 8951561) has the molecular formula C17H13F2N3O3S2 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID8951561
Molecular FormulaC17H13F2N3O3S2
Molecular Weight409.44 g/mol
Exact Mass409.04
IUPAC Name[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ncnc2sccc12)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H13F2N3O3S2/c1-9(15(24)22-13-6-10(18)2-3-12(13)19)25-14(23)7-27-17-11-4-5-26-16(11)20-8-21-17/h2-6,8-9H,7H2,1H3,(H,22,24)/t9-/m1/s1
InChIKeyXCBIBSNJTSZMCG-SECBINFHSA-N
XLogP3.63
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate with MolForge

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Related Compounds

[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951579
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951494
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951684
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735986
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 55509119
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735709
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735994
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7736007
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999011
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 11914441
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000972
[2-(2-methylpropylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735780

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 8951561) is [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is C[C@@H](OC(=O)CSc1ncnc2sccc12)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is XCBIBSNJTSZMCG-SECBINFHSA-N. The full InChI is InChI=1S/C17H13F2N3O3S2/c1-9(15(24)22-13-6-10(18)2-3-12(13)19)25-14(23)7-27-17-11-4-5-26-16(11)20-8-21-17/h2-6,8-9H,7H2,1H3,(H,22,24)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 409.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 8951561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).