(4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C20H20N2O5S — CID 9124728

IUPAC(4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(Cc2ccc3c(c2)OCO3)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1
InChIInChI=1S/C20H20N2O5S/c23-20-10-21(9-14-6-7-18-19(8-14)27-13-26-18)16-11-28(24,25)12-17(16)22(20)15-4-2-1-3-5-15/h1-8,16-17H,9-13H2/t16-,17-/m1/s1
InChIKeyPZYBIUASJQVSSU-IAGOWNOFSA-N
MW400.46 g/mol
LogP1.43
Rot. Bonds3

About (4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

(4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 9124728) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID9124728
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(Cc2ccc3c(c2)OCO3)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1
InChIInChI=1S/C20H20N2O5S/c23-20-10-21(9-14-6-7-18-19(8-14)27-13-26-18)16-11-28(24,25)12-17(16)22(20)15-4-2-1-3-5-15/h1-8,16-17H,9-13H2/t16-,17-/m1/s1
InChIKeyPZYBIUASJQVSSU-IAGOWNOFSA-N
XLogP1.43
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one with MolForge

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Related Compounds

(4aR,7aR)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 9124762
(4aS,7aS)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100891038
(4aS,7aS)-1-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332956
4-(3,5-dimethylphenyl)-1-[(3-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 75543455
(4aR,7aR)-6,6-dioxo-4-phenyl-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332847
(4aS,7aS)-4-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100886861
(4aR,7aS)-1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332977
4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 45370277
1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 22694196
(4aS,7aR)-4-(4-ethylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997564
(4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100891080
4-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 75543459

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 9124728) is (4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is O=C1CN(Cc2ccc3c(c2)OCO3)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1.
What is the InChIKey of (4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is PZYBIUASJQVSSU-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H20N2O5S/c23-20-10-21(9-14-6-7-18-19(8-14)27-13-26-18)16-11-28(24,25)12-17(16)22(20)15-4-2-1-3-5-15/h1-8,16-17H,9-13H2/t16-,17-/m1/s1.
What are the key properties of (4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 400.46 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 9124728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).