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

C16H24N2O4S — CID 70729489

IUPAC1-[(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
SMILESCC(C)CC(=O)N1CCN(Cc2ccco2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H24N2O4S/c1-12(2)8-16(19)18-6-5-17(9-13-4-3-7-22-13)14-10-23(20,21)11-15(14)18/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyZZDBMEPGCGPERG-LSDHHAIUSA-N
MW340.44 g/mol
LogP1.14
Rot. Bonds4

About 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

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 (PubChem CID 70729489) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID70729489
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name1-[(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
SMILESCC(C)CC(=O)N1CCN(Cc2ccco2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H24N2O4S/c1-12(2)8-16(19)18-6-5-17(9-13-4-3-7-22-13)14-10-23(20,21)11-15(14)18/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyZZDBMEPGCGPERG-LSDHHAIUSA-N
XLogP1.14
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133133185
1-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 70752617
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-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
CID 133120896
(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)-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-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-ethoxyethanone
CID 70756460
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)-1-[(2-chloro-6-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133125516
2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519596
2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 78084278
(4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42346874

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(=O)N1CCN(Cc2ccco2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is ZZDBMEPGCGPERG-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-12(2)8-16(19)18-6-5-17(9-13-4-3-7-22-13)14-10-23(20,21)11-15(14)18/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 340.44 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70729489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).