(4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C18H24N4O3S — CID 70728629

IUPAC(4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCN1CCN(Cc2cnc(-c3ccco3)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H24N4O3S/c1-2-5-21-6-7-22(16-13-26(23,24)12-15(16)21)11-14-9-19-18(20-10-14)17-4-3-8-25-17/h3-4,8-10,15-16H,2,5-7,11-13H2,1H3/t15-,16+/m1/s1
InChIKeyZFXFQLSIYIVCFJ-CVEARBPZSA-N
MW376.48 g/mol
LogP1.43
Rot. Bonds5

About (4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70728629) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70728629
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name(4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCCN1CCN(Cc2cnc(-c3ccco3)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H24N4O3S/c1-2-5-21-6-7-22(16-13-26(23,24)12-15(16)21)11-14-9-19-18(20-10-14)17-4-3-8-25-17/h3-4,8-10,15-16H,2,5-7,11-13H2,1H3/t15-,16+/m1/s1
InChIKeyZFXFQLSIYIVCFJ-CVEARBPZSA-N
XLogP1.43
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

5-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine
CID 70746615
(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70770899
5-[(2-ethyl-2,5-dihydropyrrol-1-yl)methyl]-2-(furan-2-yl)pyrimidine
CID 131925309
(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)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70744632
(4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70726125
(4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70750115
1-[(4aS,7aR)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 70759837
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone
CID 70772016
2-[2-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]phenoxy]ethanol
CID 70776298
3-[(4aR,7aS)-4-[(5-ethyl-2-pyridinyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72907643
(4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70743884

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70728629) is (4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCCN1CCN(Cc2cnc(-c3ccco3)nc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is ZFXFQLSIYIVCFJ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-2-5-21-6-7-22(16-13-26(23,24)12-15(16)21)11-14-9-19-18(20-10-14)17-4-3-8-25-17/h3-4,8-10,15-16H,2,5-7,11-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 376.48 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70728629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).