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

C19H21N5O4S2 — CID 139311221

IUPACS-[(3S,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-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)N2[C@@H](c3cncnc3)[C@@](C)(C#N)C[C@]2(SC(C)=O)C(=O)N1C
InChIInChI=1S/C19H21N5O4S2/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/h6-7,10,14H,8H2,1-5H3/t14-,17+,18-,19-/m0/s1
InChIKeySRFUQVOCSPAOLR-VLQPXKRTSA-N
MW447.54 g/mol
LogP1.72
Rot. Bonds3

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

S-[(3S,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate (PubChem CID 139311221) has the molecular formula C19H21N5O4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is S-[(3S,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-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,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate
PubChem CID139311221
Molecular FormulaC19H21N5O4S2
Molecular Weight447.54 g/mol
Exact Mass447.10
IUPAC NameS-[(3S,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-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)N2[C@@H](c3cncnc3)[C@@](C)(C#N)C[C@]2(SC(C)=O)C(=O)N1C
InChIInChI=1S/C19H21N5O4S2/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/h6-7,10,14H,8H2,1-5H3/t14-,17+,18-,19-/m0/s1
InChIKeySRFUQVOCSPAOLR-VLQPXKRTSA-N
XLogP1.72
TPSA124.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[(3S,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-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,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate (CID 139311221) is S-[(3S,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-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,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-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,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-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)N2[C@@H](c3cncnc3)[C@@](C)(C#N)C[C@]2(SC(C)=O)C(=O)N1C.
What is the InChIKey of S-[(3S,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate?
The InChIKey is SRFUQVOCSPAOLR-VLQPXKRTSA-N. The full InChI is InChI=1S/C19H21N5O4S2/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/h6-7,10,14H,8H2,1-5H3/t14-,17+,18-,19-/m0/s1.
What are the key properties of S-[(3S,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6-pyrimidin-5-yl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] ethanethioate?
S-[(3S,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-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 447.54 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,6S,7S,8aS)-8a-acetylsulfanyl-7-cyano-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 139311221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).