(4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C18H28N2O3S — CID 70723526

IUPAC(4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCc1ccc(CN2CCN(CCOC)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C18H28N2O3S/c1-3-15-4-6-16(7-5-15)12-20-9-8-19(10-11-23-2)17-13-24(21,22)14-18(17)20/h4-7,17-18H,3,8-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyXOEVBFHXPNQGQI-MSOLQXFVSA-N
MW352.50 g/mol
LogP1.18
Rot. Bonds6

About (4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70723526) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70723526
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCc1ccc(CN2CCN(CCOC)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C18H28N2O3S/c1-3-15-4-6-16(7-5-15)12-20-9-8-19(10-11-23-2)17-13-24(21,22)14-18(17)20/h4-7,17-18H,3,8-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyXOEVBFHXPNQGQI-MSOLQXFVSA-N
XLogP1.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-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 (4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (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) is (4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCc1ccc(CN2CCN(CCOC)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of (4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is XOEVBFHXPNQGQI-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-3-15-4-6-16(7-5-15)12-20-9-8-19(10-11-23-2)17-13-24(21,22)14-18(17)20/h4-7,17-18H,3,8-14H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 352.50 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70723526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).