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

C13H22N4O5S2 — CID 70714663

IUPAC(4aR,7aS)-1-(2-methoxyethyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOCCN1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H22N4O5S2/c1-15-7-13(14-10-15)24(20,21)17-4-3-16(5-6-22-2)11-8-23(18,19)9-12(11)17/h7,10-12H,3-6,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyAXLVMUYCOWDTFO-NEPJUHHUSA-N
MW378.48 g/mol
LogP-1.46
Rot. Bonds5

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

(4aR,7aS)-1-(2-methoxyethyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70714663) has the molecular formula C13H22N4O5S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (4aR,7aS)-1-(2-methoxyethyl)-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-(2-methoxyethyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70714663
Molecular FormulaC13H22N4O5S2
Molecular Weight378.48 g/mol
Exact Mass378.10
IUPAC Name(4aR,7aS)-1-(2-methoxyethyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOCCN1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H22N4O5S2/c1-15-7-13(14-10-15)24(20,21)17-4-3-16(5-6-22-2)11-8-23(18,19)9-12(11)17/h7,10-12H,3-6,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyAXLVMUYCOWDTFO-NEPJUHHUSA-N
XLogP-1.46
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4aR,7aS)-1-(2-methoxyethyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70722834
(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
8-((1-methyl-1H-imidazol-4-yl)sulfonyl)-1-oxa-4-thia-8-azaspiro[4.5]decane
CID 71806338
4-(2-Methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91920555
(7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 125255672
2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine
CID 125256945
4-{[1-(butan-2-yl)-1H-imidazol-4-yl]sulfonyl}-2,2-dimethyl-1lambda4-thiomorpholin-1-one
CID 71848896
N-butyl-1-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-sulfonamide
CID 15100239
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CID 337954
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-1H-imidazole-5-sulfonamide
CID 64154366
(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-isobutyryl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70730422

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(2-methoxyethyl)-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-(2-methoxyethyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70714663) is (4aR,7aS)-1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is COCCN1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-1-(2-methoxyethyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is AXLVMUYCOWDTFO-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22N4O5S2/c1-15-7-13(14-10-15)24(20,21)17-4-3-16(5-6-22-2)11-8-23(18,19)9-12(11)17/h7,10-12H,3-6,8-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-1-(2-methoxyethyl)-4-(1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(2-methoxyethyl)-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 378.48 g/mol, XLogP of -1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(2-methoxyethyl)-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 70714663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).