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

C13H15ClN2O3S — CID 11913792

IUPAC(4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
InChIInChI=1S/C13H15ClN2O3S/c1-8-2-3-9(4-10(8)14)16-5-13(17)15-11-6-20(18,19)7-12(11)16/h2-4,11-12H,5-7H2,1H3,(H,15,17)/t11-,12-/m0/s1
InChIKeyYDLVTWODJUFORV-RYUDHWBXSA-N
MW314.79 g/mol
LogP0.75
Rot. Bonds1

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

(4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (PubChem CID 11913792) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is (4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
PubChem CID11913792
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name(4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
InChIInChI=1S/C13H15ClN2O3S/c1-8-2-3-9(4-10(8)14)16-5-13(17)15-11-6-20(18,19)7-12(11)16/h2-4,11-12H,5-7H2,1H3,(H,15,17)/t11-,12-/m0/s1
InChIKeyYDLVTWODJUFORV-RYUDHWBXSA-N
XLogP0.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-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)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (CID 11913792) is (4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is Cc1ccc(N2CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl.
What is the InChIKey of (4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The InChIKey is YDLVTWODJUFORV-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-8-2-3-9(4-10(8)14)16-5-13(17)15-11-6-20(18,19)7-12(11)16/h2-4,11-12H,5-7H2,1H3,(H,15,17)/t11-,12-/m0/s1.
What are the key properties of (4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
(4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one has a molecular weight of 314.79 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 11913792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).