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

C32H27N3O6S2 — CID 139311668

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

S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate (PubChem CID 139311668) has the molecular formula C32H27N3O6S2 and a molecular weight of 613.72 g/mol. Its IUPAC name is S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate.

Molecular Properties

• Compound Name: S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate
• PubChem CID: 139311668
• Molecular Formula: C32H27N3O6S2
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.13
• IUPAC Name: S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate
• SMILES: CN1C(=O)[C@@]2(SC(=O)c3ccccc3)C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)[C@]1(C)SC(=O)c1ccccc1
• InChI: InChI=1S/C32H27N3O6S2/c1-30(18-33)17-32(43-27(37)21-12-8-5-9-13-21)29(39)34(3)31(2,42-26(36)20-10-6-4-7-11-20)28(38)35(32)25(30)22-14-15-23-24(16-22)41-19-40-23/h4-16,25H,17,19H2,1-3H3/t25?,30-,31+,32+/m1/s1
• InChIKey: MSCPESFCUGCETP-ADGAZUCJSA-N
• XLogP: 5.25
• TPSA: 117.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-8a-benzoylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate?

The IUPAC name of S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate (CID 139311668) is S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate.

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

The canonical SMILES for S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate is CN1C(=O)[C@@]2(SC(=O)c3ccccc3)C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)[C@]1(C)SC(=O)c1ccccc1.

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

The InChIKey is MSCPESFCUGCETP-ADGAZUCJSA-N. The full InChI is InChI=1S/C32H27N3O6S2/c1-30(18-33)17-32(43-27(37)21-12-8-5-9-13-21)29(39)34(3)31(2,42-26(36)20-10-6-4-7-11-20)28(38)35(32)25(30)22-14-15-23-24(16-22)41-19-40-23/h4-16,25H,17,19H2,1-3H3/t25?,30-,31+,32+/m1/s1.

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

S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate has a molecular weight of 613.72 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate is sourced from PubChem (CID 139311668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).