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

C13H18N2O2S — CID 117005447

IUPAC4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1cccc(N2CCNC3CS(=O)(=O)CC32)c1
InChIInChI=1S/C13H18N2O2S/c1-10-3-2-4-11(7-10)15-6-5-14-12-8-18(16,17)9-13(12)15/h2-4,7,12-14H,5-6,8-9H2,1H3
InChIKeyLPHNJYYBLKWQTB-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.57
Rot. Bonds1

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

4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 117005447) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID117005447
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1cccc(N2CCNC3CS(=O)(=O)CC32)c1
InChIInChI=1S/C13H18N2O2S/c1-10-3-2-4-11(7-10)15-6-5-14-12-8-18(16,17)9-13(12)15/h2-4,7,12-14H,5-6,8-9H2,1H3
InChIKeyLPHNJYYBLKWQTB-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

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Related Compounds

4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 117005448
(4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 98365698
4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 60703870
(4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one
CID 22690179
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
(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
(3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 99975951
1-(3-bromophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749554
(3aR,6aR)-1-(3,4-dimethylphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223396
(3aR,6aR)-3-(2-methylphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1306264
2-chloro-1-(3-methylphenyl)piperazine;hydrochloride
CID 21073271
(3aS,6aR)-3-(2-chlorophenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1304403

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of 4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (CID 117005447) is 4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for 4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for 4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is Cc1cccc(N2CCNC3CS(=O)(=O)CC32)c1.
What is the InChIKey of 4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is LPHNJYYBLKWQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10-3-2-4-11(7-10)15-6-5-14-12-8-18(16,17)9-13(12)15/h2-4,7,12-14H,5-6,8-9H2,1H3.
What are the key properties of 4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
4-(3-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-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 117005447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).