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

C13H22N4O3S — CID 70752977

IUPAC(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOCCN1CCN(Cc2cnc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H22N4O3S/c1-20-5-4-16-2-3-17(7-11-6-14-10-15-11)13-9-21(18,19)8-12(13)16/h6,10,12-13H,2-5,7-9H2,1H3,(H,14,15)/t12-,13+/m1/s1
InChIKeyWDKFSFNUDAWLBR-OLZOCXBDSA-N
MW314.41 g/mol
LogP-0.66
Rot. Bonds5

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

(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70752977) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70752977
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOCCN1CCN(Cc2cnc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H22N4O3S/c1-20-5-4-16-2-3-17(7-11-6-14-10-15-11)13-9-21(18,19)8-12(13)16/h6,10,12-13H,2-5,7-9H2,1H3,(H,14,15)/t12-,13+/m1/s1
InChIKeyWDKFSFNUDAWLBR-OLZOCXBDSA-N
XLogP-0.66
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70786079
(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)-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
(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)-1-(2-methoxyethyl)-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70737110
(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
5-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1H-imidazole
CID 130918020
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 70707813
[(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (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) is (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-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-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is COCCN1CCN(Cc2cnc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is WDKFSFNUDAWLBR-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-20-5-4-16-2-3-17(7-11-6-14-10-15-11)13-9-21(18,19)8-12(13)16/h6,10,12-13H,2-5,7-9H2,1H3,(H,14,15)/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 314.41 g/mol, XLogP of -0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70752977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).