[(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone

C19H24N4O3S — CID 70728207

IUPAC[(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCN(Cc2nc3ccccc3[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H24N4O3S/c24-19(13-4-3-5-13)23-9-8-22(16-11-27(25,26)12-17(16)23)10-18-20-14-6-1-2-7-15(14)21-18/h1-2,6-7,13,16-17H,3-5,8-12H2,(H,20,21)/t16-,17+/m0/s1
InChIKeyJURQBGDJFLXLQQ-DLBZAZTESA-N
MW388.49 g/mol
LogP1.17
Rot. Bonds3

About [(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone

[(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone (PubChem CID 70728207) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is [(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
PubChem CID70728207
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name[(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCN(Cc2nc3ccccc3[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H24N4O3S/c24-19(13-4-3-5-13)23-9-8-22(16-11-27(25,26)12-17(16)23)10-18-20-14-6-1-2-7-15(14)21-18/h1-2,6-7,13,16-17H,3-5,8-12H2,(H,20,21)/t16-,17+/m0/s1
InChIKeyJURQBGDJFLXLQQ-DLBZAZTESA-N
XLogP1.17
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone with MolForge

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Related Compounds

[(4aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 164643308
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015039
N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 71893595
2-[(2-phenylpyrrolidin-1-yl)methyl]-1H-benzimidazole
CID 175651550
(1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 165420337
1-[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-2-yl]cyclopropan-1-ol
CID 138383651
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone
CID 164636331
2-[(4aS,7aR)-4-(cyclohexanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 133133119
2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126892606
[(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone
CID 70780261

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The IUPAC name of [(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone (CID 70728207) is [(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone.
What is the SMILES notation for [(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The canonical SMILES for [(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CCN(Cc2nc3ccccc3[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The InChIKey is JURQBGDJFLXLQQ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H24N4O3S/c24-19(13-4-3-5-13)23-9-8-22(16-11-27(25,26)12-17(16)23)10-18-20-14-6-1-2-7-15(14)21-18/h1-2,6-7,13,16-17H,3-5,8-12H2,(H,20,21)/t16-,17+/m0/s1.
What are the key properties of [(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
[(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone has a molecular weight of 388.49 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone is sourced from PubChem (CID 70728207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).