1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone

C15H18F2N2O4S — CID 70750101

IUPAC1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)c(F)c1F
InChIInChI=1S/C15H18F2N2O4S/c1-9-2-3-12(15(17)14(9)16)23-6-13(20)19-5-4-18-10-7-24(21,22)8-11(10)19/h2-3,10-11,18H,4-8H2,1H3/t10-,11+/m0/s1
InChIKeyWFEIKDACHFGRHX-WDEREUQCSA-N
MW360.38 g/mol
LogP0.25
Rot. Bonds3

About 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone

1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone (PubChem CID 70750101) has the molecular formula C15H18F2N2O4S and a molecular weight of 360.38 g/mol. Its IUPAC name is 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone
PubChem CID70750101
Molecular FormulaC15H18F2N2O4S
Molecular Weight360.38 g/mol
Exact Mass360.10
IUPAC Name1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)c(F)c1F
InChIInChI=1S/C15H18F2N2O4S/c1-9-2-3-12(15(17)14(9)16)23-6-13(20)19-5-4-18-10-7-24(21,22)8-11(10)19/h2-3,10-11,18H,4-8H2,1H3/t10-,11+/m0/s1
InChIKeyWFEIKDACHFGRHX-WDEREUQCSA-N
XLogP0.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone?
The IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone (CID 70750101) is 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone?
The canonical SMILES for 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)c(F)c1F.
What is the InChIKey of 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone?
The InChIKey is WFEIKDACHFGRHX-WDEREUQCSA-N. The full InChI is InChI=1S/C15H18F2N2O4S/c1-9-2-3-12(15(17)14(9)16)23-6-13(20)19-5-4-18-10-7-24(21,22)8-11(10)19/h2-3,10-11,18H,4-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone?
1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone has a molecular weight of 360.38 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone is sourced from PubChem (CID 70750101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).