(4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride

C14H22Cl2N2O2S — CID 112706821

IUPAC(4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride
SMILESCc1ccc(CN2CCN[C@H]3CS(=O)(=O)C[C@H]32)cc1.Cl.Cl
InChIInChI=1S/C14H20N2O2S.2ClH/c1-11-2-4-12(5-3-11)8-16-7-6-15-13-9-19(17,18)10-14(13)16;;/h2-5,13-15H,6-10H2,1H3;2*1H/t13-,14+;;/m0../s1
InChIKeyOWMYXVZSCUASKS-WICJZZOFSA-N
MW353.32 g/mol
LogP1.41
Rot. Bonds2

About (4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride

(4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride (PubChem CID 112706821) has the molecular formula C14H22Cl2N2O2S and a molecular weight of 353.32 g/mol. Its IUPAC name is (4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride.

Molecular Properties

Compound Name(4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride
PubChem CID112706821
Molecular FormulaC14H22Cl2N2O2S
Molecular Weight353.32 g/mol
Exact Mass352.08
IUPAC Name(4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride
SMILESCc1ccc(CN2CCN[C@H]3CS(=O)(=O)C[C@H]32)cc1.Cl.Cl
InChIInChI=1S/C14H20N2O2S.2ClH/c1-11-2-4-12(5-3-11)8-16-7-6-15-13-9-19(17,18)10-14(13)16;;/h2-5,13-15H,6-10H2,1H3;2*1H/t13-,14+;;/m0../s1
InChIKeyOWMYXVZSCUASKS-WICJZZOFSA-N
XLogP1.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride with MolForge

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Related Compounds

(4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 124779706
4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 117005448
(4aR,7aS)-4-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 124826404
4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 117005447
(4aS,7aR)-4-(4-ethylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997564
methyl 5-[[[2-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]acetyl]amino]methyl]furan-2-carboxylate
CID 133121619
4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid
CID 70766062
4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile
CID 72917386
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997678
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 26365979
(4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70723526
(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70770899

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride?
The IUPAC name of (4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride (CID 112706821) is (4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride.
What is the SMILES notation for (4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride?
The canonical SMILES for (4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride is Cc1ccc(CN2CCN[C@H]3CS(=O)(=O)C[C@H]32)cc1.Cl.Cl.
What is the InChIKey of (4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride?
The InChIKey is OWMYXVZSCUASKS-WICJZZOFSA-N. The full InChI is InChI=1S/C14H20N2O2S.2ClH/c1-11-2-4-12(5-3-11)8-16-7-6-15-13-9-19(17,18)10-14(13)16;;/h2-5,13-15H,6-10H2,1H3;2*1H/t13-,14+;;/m0../s1.
What are the key properties of (4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride?
(4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride has a molecular weight of 353.32 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride is sourced from PubChem (CID 112706821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).