(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

C13H21N3O3S2 — CID 133112078

IUPAC(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
SMILESCOCCN1CCN(Cc2nccs2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H21N3O3S2/c1-19-6-5-15-3-4-16(8-13-14-2-7-20-13)12-10-21(17,18)9-11(12)15/h2,7,11-12H,3-6,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyCXTOYNRJMKSGBW-NWDGAFQWSA-N
MW331.46 g/mol
LogP0.07
Rot. Bonds5

About (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

(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 (PubChem CID 133112078) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133112078
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name(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
SMILESCOCCN1CCN(Cc2nccs2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H21N3O3S2/c1-19-6-5-15-3-4-16(8-13-14-2-7-20-13)12-10-21(17,18)9-11(12)15/h2,7,11-12H,3-6,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyCXTOYNRJMKSGBW-NWDGAFQWSA-N
XLogP0.07
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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
(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70752977
(4aR,7aS)-1-(2-methoxyethyl)-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70737110
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 70720280
1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one
CID 156604316
(4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133123422
(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
(3aR,7aR)-4-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155861682
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-quinolin-6-ylmethanone
CID 70786231
[(4aS,7aR)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-chlorothiophen-2-yl)methanone
CID 133123169

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1CCN(Cc2nccs2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is CXTOYNRJMKSGBW-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-19-6-5-15-3-4-16(8-13-14-2-7-20-13)12-10-21(17,18)9-11(12)15/h2,7,11-12H,3-6,8-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 331.46 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133112078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).