1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone

C18H28N4O4S — CID 133135256

IUPAC1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2cncn2C2CCCC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H28N4O4S/c1-26-10-18(23)21-7-6-20(16-11-27(24,25)12-17(16)21)9-15-8-19-13-22(15)14-4-2-3-5-14/h8,13-14,16-17H,2-7,9-12H2,1H3/t16-,17+/m1/s1
InChIKeySBNADNKEGBWRGE-SJORKVTESA-N
MW396.51 g/mol
LogP0.45
Rot. Bonds5

About 1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone

1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone (PubChem CID 133135256) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
PubChem CID133135256
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2cncn2C2CCCC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H28N4O4S/c1-26-10-18(23)21-7-6-20(16-11-27(24,25)12-17(16)21)9-15-8-19-13-22(15)14-4-2-3-5-14/h8,13-14,16-17H,2-7,9-12H2,1H3/t16-,17+/m1/s1
InChIKeySBNADNKEGBWRGE-SJORKVTESA-N
XLogP0.45
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone (CID 133135256) is 1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone is COCC(=O)N1CCN(Cc2cncn2C2CCCC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The InChIKey is SBNADNKEGBWRGE-SJORKVTESA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-26-10-18(23)21-7-6-20(16-11-27(24,25)12-17(16)21)9-15-8-19-13-22(15)14-4-2-3-5-14/h8,13-14,16-17H,2-7,9-12H2,1H3/t16-,17+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone has a molecular weight of 396.51 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone is sourced from PubChem (CID 133135256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).