(4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C19H28N2O4S — CID 70706637

IUPAC(4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOCCN1CCN(C/C=C/c2ccc(OC)cc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H28N2O4S/c1-24-13-12-21-11-10-20(18-14-26(22,23)15-19(18)21)9-3-4-16-5-7-17(25-2)8-6-16/h3-8,18-19H,9-15H2,1-2H3/b4-3+/t18-,19+/m0/s1
InChIKeyWNOQUPYOCTVHJQ-CZHQAMEJSA-N
MW380.51 g/mol
LogP1.14
Rot. Bonds7

About (4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70706637) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is (4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70706637
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name(4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOCCN1CCN(C/C=C/c2ccc(OC)cc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H28N2O4S/c1-24-13-12-21-11-10-20(18-14-26(22,23)15-19(18)21)9-3-4-16-5-7-17(25-2)8-6-16/h3-8,18-19H,9-15H2,1-2H3/b4-3+/t18-,19+/m0/s1
InChIKeyWNOQUPYOCTVHJQ-CZHQAMEJSA-N
XLogP1.14
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane
CID 91940118
(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
(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70770899
2-[(4aS,7aR)-1-[3-(4-fluorophenyl)prop-2-enyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
CID 91939962
(4aR,7aS)-1-(2-methoxyethyl)-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70737110
(4aS,7aR)-1-(2-methoxyethyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133112078
(4aR,7aS)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100886978
(4aS,7aR)-4-[(5-chlorothiophen-2-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133134396
(3R)-2-[3-(4-methoxyphenyl)prop-2-enyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 171320323
(4aR,7aS)-1-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70742901
2-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-piperidin-1-ylethanone
CID 78087862
6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 156607282

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70706637) is (4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is COCCN1CCN(C/C=C/c2ccc(OC)cc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is WNOQUPYOCTVHJQ-CZHQAMEJSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-24-13-12-21-11-10-20(18-14-26(22,23)15-19(18)21)9-3-4-16-5-7-17(25-2)8-6-16/h3-8,18-19H,9-15H2,1-2H3/b4-3+/t18-,19+/m0/s1.
What are the key properties of (4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 380.51 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(2-methoxyethyl)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70706637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).