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

C121H110N12O25S8 — CID 161269148

IUPACS-[(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
SMILESC=C(C)S[C@@]1(C)C(=O)N2C(c3ccc4c(c3)OCO4)[C@@](C)(C#N)C[C@]2(SC(C)=O)C(=O)N1C.CN1C(=O)[C@@]2(SC(=O)Cc3ccccc3)C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)[C@]1(C)SC(=O)Cc1ccccc1.CN1C(=O)[C@@]2(SC(=O)Oc3ccccc3)C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)[C@]1(C)SC(=O)Oc1ccccc1.CN1C(=O)[C@@]2(SC(=O)c3ccccc3)C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)[C@]1(C)SC(=O)c1ccccc1
InChIInChI=1S/C34H31N3O6S2.C32H27N3O8S2.C32H27N3O6S2.C23H25N3O5S2/c1-32(20-35)19-34(45-28(39)17-23-12-8-5-9-13-23)31(41)36(3)33(2,44-27(38)16-22-10-6-4-7-11-22)30(40)37(34)29(32)24-14-15-25-26(18-24)43-21-42-25;1-30(18-33)17-32(45-29(39)43-22-12-8-5-9-13-22)27(37)34(3)31(2,44-28(38)42-21-10-6-4-7-11-21)26(36)35(32)25(30)20-14-15-23-24(16-20)41-19-40-23;1-30(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;1-13(2)32-22(5)19(28)26-18(15-7-8-16-17(9-15)31-12-30-16)21(4,11-24)10-23(26,33-14(3)27)20(29)25(22)6/h4-15,18,29H,16-17,19,21H2,1-3H3;4-16,25H,17,19H2,1-3H3;4-16,25H,17,19H2,1-3H3;7-9,18H,1,10,12H2,2-6H3/t29?,32-,33+,34+;2*25?,30-,31+,32+;18?,21-,22+,23+/m1111/s1
InChIKeyVDORQGQQYMKSBF-FFPFPKAFSA-N
MW2388.81 g/mol
LogP19.98
Rot. Bonds21

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)-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

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 (PubChem CID 161269148) has the molecular formula C121H110N12O25S8 and a molecular weight of 2388.81 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;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.

Molecular Properties

Compound NameS-[(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
PubChem CID161269148
Molecular FormulaC121H110N12O25S8
Molecular Weight2388.81 g/mol
Exact Mass2386.55
IUPAC NameS-[(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
SMILESC=C(C)S[C@@]1(C)C(=O)N2C(c3ccc4c(c3)OCO4)[C@@](C)(C#N)C[C@]2(SC(C)=O)C(=O)N1C.CN1C(=O)[C@@]2(SC(=O)Cc3ccccc3)C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)[C@]1(C)SC(=O)Cc1ccccc1.CN1C(=O)[C@@]2(SC(=O)Oc3ccccc3)C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)[C@]1(C)SC(=O)Oc1ccccc1.CN1C(=O)[C@@]2(SC(=O)c3ccccc3)C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)[C@]1(C)SC(=O)c1ccccc1
InChIInChI=1S/C34H31N3O6S2.C32H27N3O8S2.C32H27N3O6S2.C23H25N3O5S2/c1-32(20-35)19-34(45-28(39)17-23-12-8-5-9-13-23)31(41)36(3)33(2,44-27(38)16-22-10-6-4-7-11-22)30(40)37(34)29(32)24-14-15-25-26(18-24)43-21-42-25;1-30(18-33)17-32(45-29(39)43-22-12-8-5-9-13-22)27(37)34(3)31(2,44-28(38)42-21-10-6-4-7-11-21)26(36)35(32)25(30)20-14-15-23-24(16-20)41-19-40-23;1-30(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;1-13(2)32-22(5)19(28)26-18(15-7-8-16-17(9-15)31-12-30-16)21(4,11-24)10-23(26,33-14(3)27)20(29)25(22)6/h4-15,18,29H,16-17,19,21H2,1-3H3;4-16,25H,17,19H2,1-3H3;4-16,25H,17,19H2,1-3H3;7-9,18H,1,10,12H2,2-6H3/t29?,32-,33+,34+;2*25?,30-,31+,32+;18?,21-,22+,23+/m1111/s1
InChIKeyVDORQGQQYMKSBF-FFPFPKAFSA-N
XLogP19.98
TPSA469.43 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds21
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002388.81
LogP ≤ 519.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

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)-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
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
phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate
CID 139310849
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
methyl [(3S,6S,7aR)-3-acetylsulfanyl-5-(1,3-benzodioxol-5-yl)-6-cyano-2,3,6-trimethyl-1,4-dioxo-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl]sulfanylformate
CID 159650867
(1S,3R,4R,7R)-4-(1,3-benzodioxol-5-yl)-3,11-dimethyl-6,10-dioxo-7-prop-1-en-2-yl-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 155088251
(1R,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440164
(1R,3R,4S,7R)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440171
(3R,4S,7R)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126565960
(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440179
(3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile
CID 134578623

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;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?
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;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) 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;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.
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;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?
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;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 is C=C(C)S[C@@]1(C)C(=O)N2C(c3ccc4c(c3)OCO4)[C@@](C)(C#N)C[C@]2(SC(C)=O)C(=O)N1C.CN1C(=O)[C@@]2(SC(=O)Cc3ccccc3)C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)[C@]1(C)SC(=O)Cc1ccccc1.CN1C(=O)[C@@]2(SC(=O)Oc3ccccc3)C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)[C@]1(C)SC(=O)Oc1ccccc1.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;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?
The InChIKey is VDORQGQQYMKSBF-FFPFPKAFSA-N. The full InChI is InChI=1S/C34H31N3O6S2.C32H27N3O8S2.C32H27N3O6S2.C23H25N3O5S2/c1-32(20-35)19-34(45-28(39)17-23-12-8-5-9-13-23)31(41)36(3)33(2,44-27(38)16-22-10-6-4-7-11-22)30(40)37(34)29(32)24-14-15-25-26(18-24)43-21-42-25;1-30(18-33)17-32(45-29(39)43-22-12-8-5-9-13-22)27(37)34(3)31(2,44-28(38)42-21-10-6-4-7-11-21)26(36)35(32)25(30)20-14-15-23-24(16-20)41-19-40-23;1-30(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;1-13(2)32-22(5)19(28)26-18(15-7-8-16-17(9-15)31-12-30-16)21(4,11-24)10-23(26,33-14(3)27)20(29)25(22)6/h4-15,18,29H,16-17,19,21H2,1-3H3;4-16,25H,17,19H2,1-3H3;4-16,25H,17,19H2,1-3H3;7-9,18H,1,10,12H2,2-6H3/t29?,32-,33+,34+;2*25?,30-,31+,32+;18?,21-,22+,23+/m1111/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)-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?
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 has a molecular weight of 2388.81 g/mol, XLogP of 19.98, 21 rotatable bonds, 0 hydrogen bond donors, and 37 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;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 is sourced from PubChem (CID 161269148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).