[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C16H12N4O3S3 — CID 8954290

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)CSc2ncnc3sccc23)n1
InChIInChI=1S/C16H12N4O3S3/c1-9-6-25-16(20-9)11(4-17)12(21)5-23-13(22)7-26-15-10-2-3-24-14(10)18-8-19-15/h2-3,6,8,11H,5,7H2,1H3/t11-/m0/s1
InChIKeyCAECNHBQFBVGNN-NSHDSACASA-N
MW404.50 g/mol
LogP2.97
Rot. Bonds7

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 8954290) has the molecular formula C16H12N4O3S3 and a molecular weight of 404.50 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID8954290
Molecular FormulaC16H12N4O3S3
Molecular Weight404.50 g/mol
Exact Mass404.01
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)CSc2ncnc3sccc23)n1
InChIInChI=1S/C16H12N4O3S3/c1-9-6-25-16(20-9)11(4-17)12(21)5-23-13(22)7-26-15-10-2-3-24-14(10)18-8-19-15/h2-3,6,8,11H,5,7H2,1H3/t11-/m0/s1
InChIKeyCAECNHBQFBVGNN-NSHDSACASA-N
XLogP2.97
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 8954290) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is Cc1csc([C@@H](C#N)C(=O)COC(=O)CSc2ncnc3sccc23)n1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is CAECNHBQFBVGNN-NSHDSACASA-N. The full InChI is InChI=1S/C16H12N4O3S3/c1-9-6-25-16(20-9)11(4-17)12(21)5-23-13(22)7-26-15-10-2-3-24-14(10)18-8-19-15/h2-3,6,8,11H,5,7H2,1H3/t11-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 404.50 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 8954290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).