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

C13H18N2O2S — CID 117005448

IUPAC4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1ccc(N2CCNC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C13H18N2O2S/c1-10-2-4-11(5-3-10)15-7-6-14-12-8-18(16,17)9-13(12)15/h2-5,12-14H,6-9H2,1H3
InChIKeyVZUABYFUAFBHOW-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.57
Rot. Bonds1

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

4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 117005448) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID117005448
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1ccc(N2CCNC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C13H18N2O2S/c1-10-2-4-11(5-3-10)15-7-6-14-12-8-18(16,17)9-13(12)15/h2-5,12-14H,6-9H2,1H3
InChIKeyVZUABYFUAFBHOW-UHFFFAOYSA-N
XLogP0.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride
CID 112706821
4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine
CID 70709944
(3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 7119573
(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
1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 124896163
4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine
CID 70718145
(3aR,6aR)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 100825839
(4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675903
4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine
CID 133123316
(4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675892
(3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223366

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of 4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (CID 117005448) is 4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for 4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for 4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is Cc1ccc(N2CCNC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is VZUABYFUAFBHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10-2-4-11(5-3-10)15-7-6-14-12-8-18(16,17)9-13(12)15/h2-5,12-14H,6-9H2,1H3.
What are the key properties of 4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 266.37 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 117005448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).