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

C20H28N2O4S — CID 70762900

IUPAC1-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-5-phenylpentan-1-one
SMILESCCC(=O)N1CCN(C(=O)CCCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C20H28N2O4S/c1-2-19(23)21-12-13-22(18-15-27(25,26)14-17(18)21)20(24)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17-18H,2,6-7,10-15H2,1H3/t17-,18+/m1/s1
InChIKeyANVGAKQSNCMKOL-MSOLQXFVSA-N
MW392.52 g/mol
LogP1.65
Rot. Bonds6

About 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

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 (PubChem CID 70762900) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-5-phenylpentan-1-one
PubChem CID70762900
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-5-phenylpentan-1-one
SMILESCCC(=O)N1CCN(C(=O)CCCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C20H28N2O4S/c1-2-19(23)21-12-13-22(18-15-27(25,26)14-17(18)21)20(24)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17-18H,2,6-7,10-15H2,1H3/t17-,18+/m1/s1
InChIKeyANVGAKQSNCMKOL-MSOLQXFVSA-N
XLogP1.65
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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
1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133114927
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
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[ethyl(methyl)amino]ethanone
CID 70719696
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
(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
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
(4aR,7aS)-N-(4-chlorophenyl)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70718628

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCN(C(=O)CCCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is ANVGAKQSNCMKOL-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-2-19(23)21-12-13-22(18-15-27(25,26)14-17(18)21)20(24)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17-18H,2,6-7,10-15H2,1H3/t17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 392.52 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70762900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).