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

C18H14N4O3S2 — CID 7735986

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESC[C@H](OC(=O)CSc1ncnc2sccc12)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H14N4O3S2/c1-11(16(24)22-13-4-2-12(8-19)3-5-13)25-15(23)9-27-18-14-6-7-26-17(14)20-10-21-18/h2-7,10-11H,9H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyZGYPFHJZPHWXIR-NSHDSACASA-N
MW398.47 g/mol
LogP3.23
Rot. Bonds6

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

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 7735986) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID7735986
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESC[C@H](OC(=O)CSc1ncnc2sccc12)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H14N4O3S2/c1-11(16(24)22-13-4-2-12(8-19)3-5-13)25-15(23)9-27-18-14-6-7-26-17(14)20-10-21-18/h2-7,10-11H,9H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyZGYPFHJZPHWXIR-NSHDSACASA-N
XLogP3.23
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951494
[(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
[(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
N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]acetamide
CID 2620993
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735749
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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 7735986) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is C[C@H](OC(=O)CSc1ncnc2sccc12)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is ZGYPFHJZPHWXIR-NSHDSACASA-N. The full InChI is InChI=1S/C18H14N4O3S2/c1-11(16(24)22-13-4-2-12(8-19)3-5-13)25-15(23)9-27-18-14-6-7-26-17(14)20-10-21-18/h2-7,10-11H,9H2,1H3,(H,22,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 398.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 7735986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).