(4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C15H24N4O4S2 — CID 70722834

IUPAC(4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H24N4O4S2/c1-12(2)4-5-18-6-7-19(14-10-24(20,21)9-13(14)18)25(22,23)15-8-17(3)11-16-15/h4,8,11,13-14H,5-7,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyULAIBMYANYRVSH-KGLIPLIRSA-N
MW388.52 g/mol
LogP-0.14
Rot. Bonds4

About (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70722834) has the molecular formula C15H24N4O4S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70722834
Molecular FormulaC15H24N4O4S2
Molecular Weight388.52 g/mol
Exact Mass388.12
IUPAC Name(4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H24N4O4S2/c1-12(2)4-5-18-6-7-19(14-10-24(20,21)9-13(14)18)25(22,23)15-8-17(3)11-16-15/h4,8,11,13-14H,5-7,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyULAIBMYANYRVSH-KGLIPLIRSA-N
XLogP-0.14
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4aR,7aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70763680
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70780793
4-(isobutylsulfonyl)-1-((1-methyl-1H-imidazol-4-yl)sulfonyl)piperidine
CID 76148528
4-{[1-(butan-2-yl)-1H-imidazol-4-yl]sulfonyl}-2,2-dimethyl-1lambda4-thiomorpholin-1-one
CID 71848896
(4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70712249
(4aR*,7aS*)-1-(2-methoxyethyl)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70714663
(4aR*,7aS*)-1-isobutyryl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70730422
N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-1-methyl-1H-imidazole-4-sulfonamide
CID 70739115
(4aS*,7aR*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70760498
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70764017
4-((3-(tert-butylsulfonyl)pyrrolidin-1-yl)sulfonyl)-1-methyl-1H-imidazole
CID 71806001
2,6-Dimethyl-4-(1-methylimidazol-4-yl)sulfonylthiomorpholine
CID 71871349

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70722834) is (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CC(C)=CCN1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is ULAIBMYANYRVSH-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H24N4O4S2/c1-12(2)4-5-18-6-7-19(14-10-24(20,21)9-13(14)18)25(22,23)15-8-17(3)11-16-15/h4,8,11,13-14H,5-7,9-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 388.52 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70722834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).