[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone

C16H20N4O4S — CID 133111134

IUPAC[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
SMILESCN1CCN(C(=O)c2ccc(Cn3cccn3)o2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H20N4O4S/c1-18-7-8-20(14-11-25(22,23)10-13(14)18)16(21)15-4-3-12(24-15)9-19-6-2-5-17-19/h2-6,13-14H,7-11H2,1H3/t13-,14+/m0/s1
InChIKeyKKXBBAXESQJGDZ-UONOGXRCSA-N
MW364.43 g/mol
LogP0.08
Rot. Bonds3

About [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone

[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone (PubChem CID 133111134) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
PubChem CID133111134
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
SMILESCN1CCN(C(=O)c2ccc(Cn3cccn3)o2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H20N4O4S/c1-18-7-8-20(14-11-25(22,23)10-13(14)18)16(21)15-4-3-12(24-15)9-19-6-2-5-17-19/h2-6,13-14H,7-11H2,1H3/t13-,14+/m0/s1
InChIKeyKKXBBAXESQJGDZ-UONOGXRCSA-N
XLogP0.08
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 70763384
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 102738213
morpholin-4-yl-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 35762490
N-(1,1-dioxothiolan-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 45148387
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 79030798
[3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 62372378
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 114680093
N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 56861805
furan-2-yl-[4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl]methanone
CID 35523602
[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 16671497
2-[methyl-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]acetic acid
CID 43356187
[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 72905265

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone?
The IUPAC name of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone (CID 133111134) is [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone?
The canonical SMILES for [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone is CN1CCN(C(=O)c2ccc(Cn3cccn3)o2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone?
The InChIKey is KKXBBAXESQJGDZ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-18-7-8-20(14-11-25(22,23)10-13(14)18)16(21)15-4-3-12(24-15)9-19-6-2-5-17-19/h2-6,13-14H,7-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone?
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone has a molecular weight of 364.43 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 133111134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).