2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide

C20H29N3O3S — CID 72841392

IUPAC2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide
SMILESCC(C)=CCN1CCN(CC(=O)NCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C20H29N3O3S/c1-16(2)8-9-22-10-11-23(19-15-27(25,26)14-18(19)22)13-20(24)21-12-17-6-4-3-5-7-17/h3-8,18-19H,9-15H2,1-2H3,(H,21,24)/t18-,19+/m1/s1
InChIKeyBDSUFSHTNNFXRM-MOPGFXCFSA-N
MW391.54 g/mol
LogP1.05
Rot. Bonds6

About 2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide

2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide (PubChem CID 72841392) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide
PubChem CID72841392
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide
SMILESCC(C)=CCN1CCN(CC(=O)NCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C20H29N3O3S/c1-16(2)8-9-22-10-11-23(19-15-27(25,26)14-18(19)22)13-20(24)21-12-17-6-4-3-5-7-17/h3-8,18-19H,9-15H2,1-2H3,(H,21,24)/t18-,19+/m1/s1
InChIKeyBDSUFSHTNNFXRM-MOPGFXCFSA-N
XLogP1.05
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide with MolForge

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Related Compounds

1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-phenoxypropan-1-one
CID 72939285
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-benzylacetamide
CID 11930936
N-benzyl-2-[2-(2-oxopropyl)pyrrolidin-1-yl]acetamide
CID 79547063
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-benzylacetamide
CID 80507204
[(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
(4aR,7aS)-4-(3-methylbut-2-enyl)-1-[2-(6-methyl-2-pyridinyl)ethyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133118863
(5-methoxyfuran-2-yl)-[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methanone
CID 78084255
(2R)-1-[2-(benzylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75482539
2-[4-(azetidin-3-yl)piperazin-1-yl]-N-benzylacetamide
CID 66202371
N-benzyl-2-(1-cyclopropylpiperidin-4-yl)acetamide
CID 110754741
N-benzyl-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63249994
2-[4-(acetamidomethyl)piperidin-1-yl]-N-benzylacetamide
CID 60510811

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide?
The IUPAC name of 2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide (CID 72841392) is 2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide.
What is the SMILES notation for 2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide?
The canonical SMILES for 2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide is CC(C)=CCN1CCN(CC(=O)NCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide?
The InChIKey is BDSUFSHTNNFXRM-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-16(2)8-9-22-10-11-23(19-15-27(25,26)14-18(19)22)13-20(24)21-12-17-6-4-3-5-7-17/h3-8,18-19H,9-15H2,1-2H3,(H,21,24)/t18-,19+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide?
2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide has a molecular weight of 391.54 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N-benzylacetamide is sourced from PubChem (CID 72841392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).