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

C20H30N2O3S — CID 70752617

About 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

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 (PubChem CID 70752617) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 70752617
• Molecular Formula: C20H30N2O3S
• Molecular Weight: 378.54 g/mol
• Exact Mass: 378.20
• IUPAC Name: 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
• SMILES: Cc1ccc(CN2CCN(C(=O)CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C
• InChI: InChI=1S/C20H30N2O3S/c1-14(2)9-20(23)22-8-7-21(18-12-26(24,25)13-19(18)22)11-17-6-5-15(3)16(4)10-17/h5-6,10,14,18-19H,7-9,11-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: OKPMHCUCUBPHPR-RBUKOAKNSA-N
• XLogP: 2.16
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.54
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(CN2CCN(C(=O)CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C.

What is the InChIKey of 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?

The InChIKey is OKPMHCUCUBPHPR-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-14(2)9-20(23)22-8-7-21(18-12-26(24,25)13-19(18)22)11-17-6-5-15(3)16(4)10-17/h5-6,10,14,18-19H,7-9,11-13H2,1-4H3/t18-,19+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 378.54 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 70752617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).