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

C18H26N2O4S — CID 133110960

IUPAC1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one
SMILESCN1CCN(C(=O)CCCOCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H26N2O4S/c1-19-9-10-20(17-14-25(22,23)13-16(17)19)18(21)8-5-11-24-12-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3/t16-,17+/m0/s1
InChIKeyMPSBOVDFWSRFPV-DLBZAZTESA-N
MW366.48 g/mol
LogP0.92
Rot. Bonds6

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

1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one (PubChem CID 133110960) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one
PubChem CID133110960
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one
SMILESCN1CCN(C(=O)CCCOCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H26N2O4S/c1-19-9-10-20(17-14-25(22,23)13-16(17)19)18(21)8-5-11-24-12-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3/t16-,17+/m0/s1
InChIKeyMPSBOVDFWSRFPV-DLBZAZTESA-N
XLogP0.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-5-phenylpentan-1-one
CID 70762900
1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone
CID 133125406
4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 49374332
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-ethoxyethanone
CID 70756460
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 72937339
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone
CID 70712706
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
(1R,5S)-6-methyl-3-(4-phenylmethoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133136699
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-5-phenylpentan-1-one
CID 110308330
1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one;hydrochloride
CID 154895895
1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
CID 56909574
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one?
The IUPAC name of 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one (CID 133110960) is 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one is CN1CCN(C(=O)CCCOCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one?
The InChIKey is MPSBOVDFWSRFPV-DLBZAZTESA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-19-9-10-20(17-14-25(22,23)13-16(17)19)18(21)8-5-11-24-12-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one?
1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one has a molecular weight of 366.48 g/mol, XLogP of 0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one is sourced from PubChem (CID 133110960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).