1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

C19H26N2O4S — CID 133111055

IUPAC1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCCc1ccc(C(=O)N2CCN(C(=O)C(C)C)[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C19H26N2O4S/c1-4-14-5-7-15(8-6-14)19(23)21-10-9-20(18(22)13(2)3)16-11-26(24,25)12-17(16)21/h5-8,13,16-17H,4,9-12H2,1-3H3/t16-,17+/m0/s1
InChIKeyGDQOICFXJINLTG-DLBZAZTESA-N
MW378.49 g/mol
LogP1.36
Rot. Bonds3

About 1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (PubChem CID 133111055) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
PubChem CID133111055
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCCc1ccc(C(=O)N2CCN(C(=O)C(C)C)[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C19H26N2O4S/c1-4-14-5-7-15(8-6-14)19(23)21-10-9-20(18(22)13(2)3)16-11-26(24,25)12-17(16)21/h5-8,13,16-17H,4,9-12H2,1-3H3/t16-,17+/m0/s1
InChIKeyGDQOICFXJINLTG-DLBZAZTESA-N
XLogP1.36
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (CID 133111055) is 1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is CCc1ccc(C(=O)N2CCN(C(=O)C(C)C)[C@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of 1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The InChIKey is GDQOICFXJINLTG-DLBZAZTESA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-4-14-5-7-15(8-6-14)19(23)21-10-9-20(18(22)13(2)3)16-11-26(24,25)12-17(16)21/h5-8,13,16-17H,4,9-12H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of 1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one has a molecular weight of 378.49 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 133111055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).