(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

C15H19N3O6S — CID 70721926

IUPAC(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
SMILESCN(C)C(=O)N1CCN(C(=O)C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H19N3O6S/c1-16(2)15(21)18-6-5-17(10-8-25(22,23)9-11(10)18)14(20)13(19)12-4-3-7-24-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyLRNCGZROEFXLSP-WDEREUQCSA-N
MW369.40 g/mol
LogP-0.55
Rot. Bonds2

About (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

(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 (PubChem CID 70721926) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70721926
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name(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
SMILESCN(C)C(=O)N1CCN(C(=O)C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H19N3O6S/c1-16(2)15(21)18-6-5-17(10-8-25(22,23)9-11(10)18)14(20)13(19)12-4-3-7-24-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyLRNCGZROEFXLSP-WDEREUQCSA-N
XLogP-0.55
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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-[(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
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(pyridine-4-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70743773
(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
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
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[2-(2-oxo-1-pyridinyl)acetyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70745100
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1,2-oxazol-3-yl)methanone
CID 70713375
N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]furan-2-carboxamide
CID 95327047
1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 156605046
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 70760243
N-(1,1-dioxothietan-3-yl)furan-2-carboxamide
CID 130935311

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C(=O)N1CCN(C(=O)C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is LRNCGZROEFXLSP-WDEREUQCSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-16(2)15(21)18-6-5-17(10-8-25(22,23)9-11(10)18)14(20)13(19)12-4-3-7-24-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.40 g/mol, XLogP of -0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70721926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).