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

C32H27N3O6S2 — CID 156676231

IUPACS-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate
SMILES[C-]#[N+][C@@]1(C)C[C@]2(SC(=O)c3ccccc3)C(=O)N(C)[C@@](C)(SC(=O)c3ccccc3)C(=O)N2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C32H27N3O6S2/c1-30(33-3)18-32(43-27(37)21-13-9-6-10-14-21)29(39)34(4)31(2,42-26(36)20-11-7-5-8-12-20)28(38)35(32)25(30)22-15-16-23-24(17-22)41-19-40-23/h5-17,25H,18-19H2,1-2,4H3/t25-,30-,31-,32-/m0/s1
InChIKeyLYQUQGUEPHYBAX-ACRCOBMYSA-N
MW613.72 g/mol
LogP5.40
Rot. Bonds5

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

S-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate (PubChem CID 156676231) has the molecular formula C32H27N3O6S2 and a molecular weight of 613.72 g/mol. Its IUPAC name is S-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate
PubChem CID156676231
Molecular FormulaC32H27N3O6S2
Molecular Weight613.72 g/mol
Exact Mass613.13
IUPAC NameS-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate
SMILES[C-]#[N+][C@@]1(C)C[C@]2(SC(=O)c3ccccc3)C(=O)N(C)[C@@](C)(SC(=O)c3ccccc3)C(=O)N2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C32H27N3O6S2/c1-30(33-3)18-32(43-27(37)21-13-9-6-10-14-21)29(39)34(4)31(2,42-26(36)20-11-7-5-8-12-20)28(38)35(32)25(30)22-15-16-23-24(17-22)41-19-40-23/h5-17,25H,18-19H2,1-2,4H3/t25-,30-,31-,32-/m0/s1
InChIKeyLYQUQGUEPHYBAX-ACRCOBMYSA-N
XLogP5.40
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

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
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)-7-cyano-2,3,7-trimethyl-1,4-dioxo-8a-(2-phenylacetyl)sulfanyl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] 2-phenylethanethioate;S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-2,3,7-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-6,8-dihydropyrrolo[1,2-a]pyrazin-8a-yl] ethanethioate;phenyl [(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-cyano-2,3,7-trimethyl-1,4-dioxo-8a-phenoxycarbonylsulfanyl-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate
CID 161269148
(1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
CID 140771064
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
(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-11-cyclopropyl-3-isocyano-3,7-dimethyl-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione
CID 123267782
(7S,8aS)-6-(1,3-benzodioxol-5-yl)-3-benzyl-7-isocyano-2,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 123423792
[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-phenylmethanone
CID 815703
ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 158045703
(3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 123436316
(2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one
CID 907479
[4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 155511365
(3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126551558

Frequently Asked Questions

What is the IUPAC name of S-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate?
The IUPAC name of S-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate (CID 156676231) is S-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-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,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate?
The canonical SMILES for S-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate is [C-]#[N+][C@@]1(C)C[C@]2(SC(=O)c3ccccc3)C(=O)N(C)[C@@](C)(SC(=O)c3ccccc3)C(=O)N2[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of S-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate?
The InChIKey is LYQUQGUEPHYBAX-ACRCOBMYSA-N. The full InChI is InChI=1S/C32H27N3O6S2/c1-30(33-3)18-32(43-27(37)21-13-9-6-10-14-21)29(39)34(4)31(2,42-26(36)20-11-7-5-8-12-20)28(38)35(32)25(30)22-15-16-23-24(17-22)41-19-40-23/h5-17,25H,18-19H2,1-2,4H3/t25-,30-,31-,32-/m0/s1.
What are the key properties of S-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate?
S-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-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 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate is sourced from PubChem (CID 156676231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).