[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C19H19N3O4S2 — CID 8951494

IUPAC[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCCOc1ccc(NC(=O)[C@H](C)OC(=O)CSc2ncnc3sccc23)cc1
InChIInChI=1S/C19H19N3O4S2/c1-3-25-14-6-4-13(5-7-14)22-17(24)12(2)26-16(23)10-28-19-15-8-9-27-18(15)20-11-21-19/h4-9,11-12H,3,10H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyJQVIQBXQMDPORR-LBPRGKRZSA-N
MW417.51 g/mol
LogP3.75
Rot. Bonds8

About [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 8951494) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID8951494
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCCOc1ccc(NC(=O)[C@H](C)OC(=O)CSc2ncnc3sccc23)cc1
InChIInChI=1S/C19H19N3O4S2/c1-3-25-14-6-4-13(5-7-14)22-17(24)12(2)26-16(23)10-28-19-15-8-9-27-18(15)20-11-21-19/h4-9,11-12H,3,10H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyJQVIQBXQMDPORR-LBPRGKRZSA-N
XLogP3.75
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate with MolForge

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735986
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951579
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951561
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951684
[(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-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 11914441
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000828
3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide
CID 7889277
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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 8951494) is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is CCOc1ccc(NC(=O)[C@H](C)OC(=O)CSc2ncnc3sccc23)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is JQVIQBXQMDPORR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-3-25-14-6-4-13(5-7-14)22-17(24)12(2)26-16(23)10-28-19-15-8-9-27-18(15)20-11-21-19/h4-9,11-12H,3,10H2,1-2H3,(H,22,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 417.51 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 8951494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).