(4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one

C15H20N2O3S — CID 11913839

IUPAC(4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCC(C)c1ccc(N2CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C15H20N2O3S/c1-10(2)11-3-5-12(6-4-11)17-7-15(18)16-13-8-21(19,20)9-14(13)17/h3-6,10,13-14H,7-9H2,1-2H3,(H,16,18)/t13-,14-/m0/s1
InChIKeyUMEYEZHEIUXYAY-KBPBESRZSA-N
MW308.40 g/mol
LogP0.91
Rot. Bonds2

About (4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one

(4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (PubChem CID 11913839) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
PubChem CID11913839
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCC(C)c1ccc(N2CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C15H20N2O3S/c1-10(2)11-3-5-12(6-4-11)17-7-15(18)16-13-8-21(19,20)9-14(13)17/h3-6,10,13-14H,7-9H2,1-2H3,(H,16,18)/t13-,14-/m0/s1
InChIKeyUMEYEZHEIUXYAY-KBPBESRZSA-N
XLogP0.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (CID 11913839) is (4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is CC(C)c1ccc(N2CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of (4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The InChIKey is UMEYEZHEIUXYAY-KBPBESRZSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10(2)11-3-5-12(6-4-11)17-7-15(18)16-13-8-21(19,20)9-14(13)17/h3-6,10,13-14H,7-9H2,1-2H3,(H,16,18)/t13-,14-/m0/s1.
What are the key properties of (4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
(4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one has a molecular weight of 308.40 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 11913839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).