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

C21H29N5O4S2 — CID 142307424

IUPACS-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate;ethane
SMILESCC.CC(=O)SCN(C)C(=O)[C@@]1(SC(C)=O)C[C@](C)(C#N)[C@H](c2cncnc2)N1C(C)=O
InChIInChI=1S/C19H23N5O4S2.C2H6/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;1-2/h6-7,10,16H,8,11H2,1-5H3;1-2H3/t16-,18+,19-;/m0./s1
InChIKeySCQCVUDNLRLXRU-DDBXZWFTSA-N
MW479.63 g/mol
LogP3.00
Rot. Bonds5

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

S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate;ethane (PubChem CID 142307424) has the molecular formula C21H29N5O4S2 and a molecular weight of 479.63 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;ethane.

Molecular Properties

Compound NameS-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate;ethane
PubChem CID142307424
Molecular FormulaC21H29N5O4S2
Molecular Weight479.63 g/mol
Exact Mass479.17
IUPAC NameS-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate;ethane
SMILESCC.CC(=O)SCN(C)C(=O)[C@@]1(SC(C)=O)C[C@](C)(C#N)[C@H](c2cncnc2)N1C(C)=O
InChIInChI=1S/C19H23N5O4S2.C2H6/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;1-2/h6-7,10,16H,8,11H2,1-5H3;1-2H3/t16-,18+,19-;/m0./s1
InChIKeySCQCVUDNLRLXRU-DDBXZWFTSA-N
XLogP3.00
TPSA124.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.00
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'}

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

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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;ethane?
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;ethane (CID 142307424) is S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is SCQCVUDNLRLXRU-DDBXZWFTSA-N. The full InChI is InChI=1S/C19H23N5O4S2.C2H6/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;1-2/h6-7,10,16H,8,11H2,1-5H3;1-2H3/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;ethane?
S-[[[(2S,4S,5S)-1-acetyl-2-acetylsulfanyl-4-cyano-4-methyl-5-pyrimidin-5-ylpyrrolidine-2-carbonyl]-methylamino]methyl] ethanethioate;ethane has a molecular weight of 479.63 g/mol, XLogP of 3.00, 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;ethane is sourced from PubChem (CID 142307424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).