(4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C18H27FN4O2S — CID 133122244

IUPAC(4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCN1CCN(CC2CNNC2c2cccc(F)c2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H27FN4O2S/c1-2-22-6-7-23(17-12-26(24,25)11-16(17)22)10-14-9-20-21-18(14)13-4-3-5-15(19)8-13/h3-5,8,14,16-18,20-21H,2,6-7,9-12H2,1H3/t14?,16-,17+,18?/m0/s1
InChIKeyXPGWTHQAFHJMST-FFDQMNFHSA-N
MW382.51 g/mol
LogP0.39
Rot. Bonds4

About (4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 133122244) has the molecular formula C18H27FN4O2S and a molecular weight of 382.51 g/mol. Its IUPAC name is (4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID133122244
Molecular FormulaC18H27FN4O2S
Molecular Weight382.51 g/mol
Exact Mass382.18
IUPAC Name(4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCN1CCN(CC2CNNC2c2cccc(F)c2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H27FN4O2S/c1-2-22-6-7-23(17-12-26(24,25)11-16(17)22)10-14-9-20-21-18(14)13-4-3-5-15(19)8-13/h3-5,8,14,16-18,20-21H,2,6-7,9-12H2,1H3/t14?,16-,17+,18?/m0/s1
InChIKeyXPGWTHQAFHJMST-FFDQMNFHSA-N
XLogP0.39
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 133122244) is (4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCN1CCN(CC2CNNC2c2cccc(F)c2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is XPGWTHQAFHJMST-FFDQMNFHSA-N. The full InChI is InChI=1S/C18H27FN4O2S/c1-2-22-6-7-23(17-12-26(24,25)11-16(17)22)10-14-9-20-21-18(14)13-4-3-5-15(19)8-13/h3-5,8,14,16-18,20-21H,2,6-7,9-12H2,1H3/t14?,16-,17+,18?/m0/s1.
What are the key properties of (4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 382.51 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-ethyl-4-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 133122244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).