S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate

C24H27N3O7S2 — CID 162109969

About S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate

S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate (PubChem CID 162109969) has the molecular formula C24H27N3O7S2 and a molecular weight of 533.63 g/mol. Its IUPAC name is S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate.

Molecular Properties

• Compound Name: S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate
• PubChem CID: 162109969
• Molecular Formula: C24H27N3O7S2
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.13
• IUPAC Name: S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate
• SMILES: CCC(=O)S[C@]12C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N1C(=O)[C@](C)(SC(=O)COC)N(C)C2=O
• InChI: InChI=1S/C24H27N3O7S2/c1-6-17(28)36-24-11-22(2,12-25)19(14-7-8-15-16(9-14)34-13-33-15)27(24)20(30)23(3,26(4)21(24)31)35-18(29)10-32-5/h7-9,19H,6,10-11,13H2,1-5H3/t19?,22-,23+,24+/m1/s1
• InChIKey: ZGACTQAZSFEHLI-BSAJRSAISA-N
• XLogP: 2.68
• TPSA: 126.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate?

The IUPAC name of S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate (CID 162109969) is S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate.

What is the SMILES notation for S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate?

The canonical SMILES for S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate is CCC(=O)S[C@]12C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N1C(=O)[C@](C)(SC(=O)COC)N(C)C2=O.

What is the InChIKey of S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate?

The InChIKey is ZGACTQAZSFEHLI-BSAJRSAISA-N. The full InChI is InChI=1S/C24H27N3O7S2/c1-6-17(28)36-24-11-22(2,12-25)19(14-7-8-15-16(9-14)34-13-33-15)27(24)20(30)23(3,26(4)21(24)31)35-18(29)10-32-5/h7-9,19H,6,10-11,13H2,1-5H3/t19?,22-,23+,24+/m1/s1.

What are the key properties of S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate?

S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate has a molecular weight of 533.63 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-3-(2-methoxyacetyl)sulfanyl-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] propanethioate is sourced from PubChem (CID 162109969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).