1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone

C18H22N4O3S — CID 70737555

IUPAC1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H22N4O3S/c23-18(12-21-8-4-7-19-21)22-10-9-20(11-15-5-2-1-3-6-15)16-13-26(24,25)14-17(16)22/h1-8,16-17H,9-14H2/t16-,17+/m1/s1
InChIKeyLQYZYLXYGIJWEU-SJORKVTESA-N
MW374.47 g/mol
LogP0.39
Rot. Bonds4

About 1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone

1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone (PubChem CID 70737555) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone
PubChem CID70737555
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H22N4O3S/c23-18(12-21-8-4-7-19-21)22-10-9-20(11-15-5-2-1-3-6-15)16-13-26(24,25)14-17(16)22/h1-8,16-17H,9-14H2/t16-,17+/m1/s1
InChIKeyLQYZYLXYGIJWEU-SJORKVTESA-N
XLogP0.39
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone (CID 70737555) is 1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone?
The InChIKey is LQYZYLXYGIJWEU-SJORKVTESA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-18(12-21-8-4-7-19-21)22-10-9-20(11-15-5-2-1-3-6-15)16-13-26(24,25)14-17(16)22/h1-8,16-17H,9-14H2/t16-,17+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone?
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone has a molecular weight of 374.47 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 70737555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).