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

C23H24N2O7S2 — CID 159650867

IUPACmethyl [(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
SMILESCOC(=O)S[C@]12C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)C1C(=O)[C@](C)(SC(C)=O)N(C)C2=O
InChIInChI=1S/C23H24N2O7S2/c1-12(26)33-22(3)18(27)17-16(13-6-7-14-15(8-13)32-11-31-14)21(2,10-24)9-23(17,19(28)25(22)4)34-20(29)30-5/h6-8,16-17H,9,11H2,1-5H3/t16?,17?,21-,22+,23-/m1/s1
InChIKeyWYHXXBXVRCIFIM-FCGXABINSA-N
MW504.59 g/mol
LogP3.32
Rot. Bonds3

About 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

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 (PubChem CID 159650867) has the molecular formula C23H24N2O7S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl [(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
PubChem CID159650867
Molecular FormulaC23H24N2O7S2
Molecular Weight504.59 g/mol
Exact Mass504.10
IUPAC Namemethyl [(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
SMILESCOC(=O)S[C@]12C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)C1C(=O)[C@](C)(SC(C)=O)N(C)C2=O
InChIInChI=1S/C23H24N2O7S2/c1-12(26)33-22(3)18(27)17-16(13-6-7-14-15(8-13)32-11-31-14)21(2,10-24)9-23(17,19(28)25(22)4)34-20(29)30-5/h6-8,16-17H,9,11H2,1-5H3/t16?,17?,21-,22+,23-/m1/s1
InChIKeyWYHXXBXVRCIFIM-FCGXABINSA-N
XLogP3.32
TPSA123.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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
(3R,6S,7S)-6-(1,3-benzodioxol-5-yl)-3-(disulfanyl)-2,3,7-trimethyl-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 126565723
5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide
CID 123166784
(6R,7R,8aR)-6-(1,3-benzodioxol-5-yl)-7-methyl-3-methylidene-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 142499091
(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
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,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
5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
CID 142483222
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675578

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)S[C@]12C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)C1C(=O)[C@](C)(SC(C)=O)N(C)C2=O.
What is the InChIKey of 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?
The InChIKey is WYHXXBXVRCIFIM-FCGXABINSA-N. The full InChI is InChI=1S/C23H24N2O7S2/c1-12(26)33-22(3)18(27)17-16(13-6-7-14-15(8-13)32-11-31-14)21(2,10-24)9-23(17,19(28)25(22)4)34-20(29)30-5/h6-8,16-17H,9,11H2,1-5H3/t16?,17?,21-,22+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 504.59 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159650867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).