1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione

C16H21N3O6S — CID 70708384

IUPAC1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione
SMILESCN(C)CC(=O)N1CCN(C(=O)C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H21N3O6S/c1-17(2)8-14(20)18-5-6-19(12-10-26(23,24)9-11(12)18)16(22)15(21)13-4-3-7-25-13/h3-4,7,11-12H,5-6,8-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyHPGPBMBAGZPLPG-NEPJUHHUSA-N
MW383.43 g/mol
LogP-1.14
Rot. Bonds4

About 1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione

1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione (PubChem CID 70708384) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione
PubChem CID70708384
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione
SMILESCN(C)CC(=O)N1CCN(C(=O)C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H21N3O6S/c1-17(2)8-14(20)18-5-6-19(12-10-26(23,24)9-11(12)18)16(22)15(21)13-4-3-7-25-13/h3-4,7,11-12H,5-6,8-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyHPGPBMBAGZPLPG-NEPJUHHUSA-N
XLogP-1.14
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione with MolForge

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Related Compounds

(4aS,7aR)-1-[2-(furan-2-yl)-2-oxoacetyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70721926
1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
CID 70781485
1-[(4aR,7aS)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 70718363
1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone
CID 133131121
1-[(4aS,7aR)-1-(furan-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 70729489
1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone
CID 91940156
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-[(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
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(furan-2-yl)ethanone
CID 43227354
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
N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 108527228
N-cyclopropyl-N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158366

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione (CID 70708384) is 1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione is CN(C)CC(=O)N1CCN(C(=O)C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione?
The InChIKey is HPGPBMBAGZPLPG-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-17(2)8-14(20)18-5-6-19(12-10-26(23,24)9-11(12)18)16(22)15(21)13-4-3-7-25-13/h3-4,7,11-12H,5-6,8-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione?
1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione has a molecular weight of 383.43 g/mol, XLogP of -1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione is sourced from PubChem (CID 70708384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).