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

C18H28N2O4S — CID 70776298

IUPAC2-[2-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]phenoxy]ethanol
SMILESCCCN1CCN(Cc2ccccc2OCCO)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H28N2O4S/c1-2-7-19-8-9-20(17-14-25(22,23)13-16(17)19)12-15-5-3-4-6-18(15)24-11-10-21/h3-6,16-17,21H,2,7-14H2,1H3/t16-,17+/m1/s1
InChIKeySLNTUVFLRHSEMZ-SJORKVTESA-N
MW368.50 g/mol
LogP0.75
Rot. Bonds7

About 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

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 (PubChem CID 70776298) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]phenoxy]ethanol
PubChem CID70776298
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name2-[2-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]phenoxy]ethanol
SMILESCCCN1CCN(Cc2ccccc2OCCO)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H28N2O4S/c1-2-7-19-8-9-20(17-14-25(22,23)13-16(17)19)12-15-5-3-4-6-18(15)24-11-10-21/h3-6,16-17,21H,2,7-14H2,1H3/t16-,17+/m1/s1
InChIKeySLNTUVFLRHSEMZ-SJORKVTESA-N
XLogP0.75
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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-[(4aR,7aS)-4-[(2-fluoro-4-methoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol
CID 72904864
N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylpiperidine-1-carboxamide
CID 111459230
(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
1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 56878669
(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-[(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-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70750115
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-(1H-imidazol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70786079
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 70749076
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 70762788

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1CCN(Cc2ccccc2OCCO)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is SLNTUVFLRHSEMZ-SJORKVTESA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-2-7-19-8-9-20(17-14-25(22,23)13-16(17)19)12-15-5-3-4-6-18(15)24-11-10-21/h3-6,16-17,21H,2,7-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 368.50 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70776298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).