[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone

C16H20N4O3S2 — CID 133113246

IUPAC[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone
SMILESCc1[nH]cnc1CN1CCN(C(=O)c2cccs2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H20N4O3S2/c1-11-12(18-10-17-11)7-19-4-5-20(16(21)15-3-2-6-24-15)14-9-25(22,23)8-13(14)19/h2-3,6,10,13-14H,4-5,7-9H2,1H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyUXFFIMXJGIXTKU-UONOGXRCSA-N
MW380.50 g/mol
LogP0.90
Rot. Bonds3

About [(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone

[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone (PubChem CID 133113246) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is [(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone
PubChem CID133113246
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Name[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone
SMILESCc1[nH]cnc1CN1CCN(C(=O)c2cccs2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H20N4O3S2/c1-11-12(18-10-17-11)7-19-4-5-20(16(21)15-3-2-6-24-15)14-9-25(22,23)8-13(14)19/h2-3,6,10,13-14H,4-5,7-9H2,1H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyUXFFIMXJGIXTKU-UONOGXRCSA-N
XLogP0.90
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxyphenyl)methanone
CID 133125994
1-[(4aR,7aS)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 70718363
(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
[(4aS,7aR)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-chlorothiophen-2-yl)methanone
CID 133123169
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethylphenyl)methanone
CID 72941364
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone
CID 133110937
1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one
CID 70740509
1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one
CID 156604316
4-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2H-isoquinolin-1-one
CID 133121834
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2-oxazol-3-yl)methanone
CID 70713375
1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 70758057
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 133130610

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone (CID 133113246) is [(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone is Cc1[nH]cnc1CN1CCN(C(=O)c2cccs2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone?
The InChIKey is UXFFIMXJGIXTKU-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-11-12(18-10-17-11)7-19-4-5-20(16(21)15-3-2-6-24-15)14-9-25(22,23)8-13(14)19/h2-3,6,10,13-14H,4-5,7-9H2,1H3,(H,17,18)/t13-,14+/m0/s1.
What are the key properties of [(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone?
[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone has a molecular weight of 380.50 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 133113246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).