[(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

C18H22N4O4S — CID 133125994

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]-(3-hydroxyphenyl)methanone
SMILESCc1[nH]cnc1CN1CCN(C(=O)c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H22N4O4S/c1-12-15(20-11-19-12)8-21-5-6-22(17-10-27(25,26)9-16(17)21)18(24)13-3-2-4-14(23)7-13/h2-4,7,11,16-17,23H,5-6,8-10H2,1H3,(H,19,20)/t16-,17+/m0/s1
InChIKeyAHEMXORLGIJKHQ-DLBZAZTESA-N
MW390.47 g/mol
LogP0.55
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]-(3-hydroxyphenyl)methanone

[(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 (PubChem CID 133125994) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 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]-(3-hydroxyphenyl)methanone.

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]-(3-hydroxyphenyl)methanone
PubChem CID133125994
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
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]-(3-hydroxyphenyl)methanone
SMILESCc1[nH]cnc1CN1CCN(C(=O)c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H22N4O4S/c1-12-15(20-11-19-12)8-21-5-6-22(17-10-27(25,26)9-16(17)21)18(24)13-3-2-4-14(23)7-13/h2-4,7,11,16-17,23H,5-6,8-10H2,1H3,(H,19,20)/t16-,17+/m0/s1
InChIKeyAHEMXORLGIJKHQ-DLBZAZTESA-N
XLogP0.55
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.55
H-Bond Donors ≤ 52
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]-(3-hydroxyphenyl)methanone 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]-thiophen-2-ylmethanone
CID 133113246
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
(4aR,7aS)-1-ethyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133130329
1-[(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]-4,4,4-trifluorobutan-1-one
CID 133128074
3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile
CID 78081738
(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133116367
(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylsulfanylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133133343
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone
CID 70752901
2H-benzotriazol-5-yl-(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78081320
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-quinolin-6-ylmethanone
CID 70786231
[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 70721677
2-[(4aR,7aS)-4-(3-fluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70724789

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]-(3-hydroxyphenyl)methanone?
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]-(3-hydroxyphenyl)methanone (CID 133125994) 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]-(3-hydroxyphenyl)methanone.
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]-(3-hydroxyphenyl)methanone?
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]-(3-hydroxyphenyl)methanone is Cc1[nH]cnc1CN1CCN(C(=O)c2cccc(O)c2)[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]-(3-hydroxyphenyl)methanone?
The InChIKey is AHEMXORLGIJKHQ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-12-15(20-11-19-12)8-21-5-6-22(17-10-27(25,26)9-16(17)21)18(24)13-3-2-4-14(23)7-13/h2-4,7,11,16-17,23H,5-6,8-10H2,1H3,(H,19,20)/t16-,17+/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]-(3-hydroxyphenyl)methanone?
[(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 has a molecular weight of 390.47 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 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]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 133125994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).