S-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate

C19H23N5O4S2 — CID 142499063

IUPACS-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate
SMILESCC(=O)S[C@@]1(C)C(=O)N2C(c3cncnc3)[C@@](C)(C#N)CC2(SC(C)O)C(=O)N1C
InChIInChI=1S/C19H23N5O4S2/c1-11(25)29-18(4)15(27)24-14(13-6-21-10-22-7-13)17(3,9-20)8-19(24,30-12(2)26)16(28)23(18)5/h6-7,10,12,14,26H,8H2,1-5H3/t12?,14?,17-,18+,19?/m1/s1
InChIKeyDZNFZOUMTMDLQV-JEFMWNAHSA-N
MW449.56 g/mol
LogP1.52
Rot. Bonds4

About S-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate

S-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate (PubChem CID 142499063) has the molecular formula C19H23N5O4S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is S-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate
PubChem CID142499063
Molecular FormulaC19H23N5O4S2
Molecular Weight449.56 g/mol
Exact Mass449.12
IUPAC NameS-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate
SMILESCC(=O)S[C@@]1(C)C(=O)N2C(c3cncnc3)[C@@](C)(C#N)CC2(SC(C)O)C(=O)N1C
InChIInChI=1S/C19H23N5O4S2/c1-11(25)29-18(4)15(27)24-14(13-6-21-10-22-7-13)17(3,9-20)8-19(24,30-12(2)26)16(28)23(18)5/h6-7,10,12,14,26H,8H2,1-5H3/t12?,14?,17-,18+,19?/m1/s1
InChIKeyDZNFZOUMTMDLQV-JEFMWNAHSA-N
XLogP1.52
TPSA127.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 51.52
H-Bond Donors ≤ 51
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-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate?
The IUPAC name of S-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate (CID 142499063) is S-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate?
The canonical SMILES for S-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate is CC(=O)S[C@@]1(C)C(=O)N2C(c3cncnc3)[C@@](C)(C#N)CC2(SC(C)O)C(=O)N1C.
What is the InChIKey of S-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate?
The InChIKey is DZNFZOUMTMDLQV-JEFMWNAHSA-N. The full InChI is InChI=1S/C19H23N5O4S2/c1-11(25)29-18(4)15(27)24-14(13-6-21-10-22-7-13)17(3,9-20)8-19(24,30-12(2)26)16(28)23(18)5/h6-7,10,12,14,26H,8H2,1-5H3/t12?,14?,17-,18+,19?/m1/s1.
What are the key properties of S-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate?
S-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate has a molecular weight of 449.56 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,7S)-7-cyano-8a-(1-hydroxyethylsulfanyl)-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate is sourced from PubChem (CID 142499063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).