1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C16H22N2O3S — CID 22694196

IUPAC1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCCCCN1CC(=O)N(c2ccccc2)C2CS(=O)(=O)CC21
InChIInChI=1S/C16H22N2O3S/c1-2-3-9-17-10-16(19)18(13-7-5-4-6-8-13)15-12-22(20,21)11-14(15)17/h4-8,14-15H,2-3,9-12H2,1H3
InChIKeySGQWEGJMMNSBSS-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.30
Rot. Bonds4

About 1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 22694196) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID22694196
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCCCCN1CC(=O)N(c2ccccc2)C2CS(=O)(=O)CC21
InChIInChI=1S/C16H22N2O3S/c1-2-3-9-17-10-16(19)18(13-7-5-4-6-8-13)15-12-22(20,21)11-14(15)17/h4-8,14-15H,2-3,9-12H2,1H3
InChIKeySGQWEGJMMNSBSS-UHFFFAOYSA-N
XLogP1.30
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of 1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 22694196) is 1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for 1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for 1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is CCCCN1CC(=O)N(c2ccccc2)C2CS(=O)(=O)CC21.
What is the InChIKey of 1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is SGQWEGJMMNSBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-2-3-9-17-10-16(19)18(13-7-5-4-6-8-13)15-12-22(20,21)11-14(15)17/h4-8,14-15H,2-3,9-12H2,1H3.
What are the key properties of 1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 322.43 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 22694196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).