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

C19H26N4O2S — CID 70743884

IUPAC(4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCn1cc(CN2CCN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1
InChIInChI=1S/C19H26N4O2S/c1-2-23-13-17(10-20-23)12-22-9-8-21(11-16-6-4-3-5-7-16)18-14-26(24,25)15-19(18)22/h3-7,10,13,18-19H,2,8-9,11-12,14-15H2,1H3/t18-,19+/m1/s1
InChIKeyAZJBRLANTKSJOA-MOPGFXCFSA-N
MW374.51 g/mol
LogP1.39
Rot. Bonds5

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

(4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70743884) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70743884
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name(4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCn1cc(CN2CCN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1
InChIInChI=1S/C19H26N4O2S/c1-2-23-13-17(10-20-23)12-22-9-8-21(11-16-6-4-3-5-7-16)18-14-26(24,25)15-19(18)22/h3-7,10,13,18-19H,2,8-9,11-12,14-15H2,1H3/t18-,19+/m1/s1
InChIKeyAZJBRLANTKSJOA-MOPGFXCFSA-N
XLogP1.39
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70761040
(4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70720056
(4aR,7aS)-4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70704984
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 70760243
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-ethoxyethanone
CID 70756460
(1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 78082416
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[ethyl(methyl)amino]ethanone
CID 70719696
(4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133114547
(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(1-ethylpyrazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685476
(3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 155875295
[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methyl]-3-phenylmorpholin-2-yl]methanol
CID 134704142
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methylpyrrol-2-yl)methanone
CID 70755103

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (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) is (4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCn1cc(CN2CCN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1.
What is the InChIKey of (4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is AZJBRLANTKSJOA-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-2-23-13-17(10-20-23)12-22-9-8-21(11-16-6-4-3-5-7-16)18-14-26(24,25)15-19(18)22/h3-7,10,13,18-19H,2,8-9,11-12,14-15H2,1H3/t18-,19+/m1/s1.
What are the key properties of (4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 374.51 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70743884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).