S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate

C19H23N5O4S2 — CID 142307425

IUPACS-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate
SMILESCC(=O)SCN(C)C(=O)[C@@]1(SC(C)=O)C[C@](C)(C#N)[C@H](c2cncnc2)N1C(C)=O
InChIInChI=1S/C19H23N5O4S2/c1-12(25)24-16(15-6-21-10-22-7-15)18(4,9-20)8-19(24,30-14(3)27)17(28)23(5)11-29-13(2)26/h6-7,10,16H,8,11H2,1-5H3/t16-,18+,19-/m0/s1
InChIKeyZRIGGUZLCDIHCY-UHOSZYNNSA-N
MW449.56 g/mol
LogP1.97
Rot. Bonds5

About S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate

S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate (PubChem CID 142307425) has the molecular formula C19H23N5O4S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate
PubChem CID142307425
Molecular FormulaC19H23N5O4S2
Molecular Weight449.56 g/mol
Exact Mass449.12
IUPAC NameS-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate
SMILESCC(=O)SCN(C)C(=O)[C@@]1(SC(C)=O)C[C@](C)(C#N)[C@H](c2cncnc2)N1C(C)=O
InChIInChI=1S/C19H23N5O4S2/c1-12(25)24-16(15-6-21-10-22-7-15)18(4,9-20)8-19(24,30-14(3)27)17(28)23(5)11-29-13(2)26/h6-7,10,16H,8,11H2,1-5H3/t16-,18+,19-/m0/s1
InChIKeyZRIGGUZLCDIHCY-UHOSZYNNSA-N
XLogP1.97
TPSA124.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate?
The IUPAC name of S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate (CID 142307425) is S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate.
What is the SMILES notation for S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate?
The canonical SMILES for S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate is CC(=O)SCN(C)C(=O)[C@@]1(SC(C)=O)C[C@](C)(C#N)[C@H](c2cncnc2)N1C(C)=O.
What is the InChIKey of S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate?
The InChIKey is ZRIGGUZLCDIHCY-UHOSZYNNSA-N. The full InChI is InChI=1S/C19H23N5O4S2/c1-12(25)24-16(15-6-21-10-22-7-15)18(4,9-20)8-19(24,30-14(3)27)17(28)23(5)11-29-13(2)26/h6-7,10,16H,8,11H2,1-5H3/t16-,18+,19-/m0/s1.
What are the key properties of S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate?
S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate has a molecular weight of 449.56 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate is sourced from PubChem (CID 142307425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).