[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone

C20H22N2O3S — CID 70712706

IUPAC[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone
SMILESCN1CCN(C(=O)c2ccccc2-c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C20H22N2O3S/c1-21-11-12-22(19-14-26(24,25)13-18(19)21)20(23)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10,18-19H,11-14H2,1H3/t18-,19+/m1/s1
InChIKeyJZUZQPHOVBRHDW-MOPGFXCFSA-N
MW370.47 g/mol
LogP1.91
Rot. Bonds2

About [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone

[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone (PubChem CID 70712706) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone
PubChem CID70712706
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone
SMILESCN1CCN(C(=O)c2ccccc2-c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C20H22N2O3S/c1-21-11-12-22(19-14-26(24,25)13-18(19)21)20(23)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10,18-19H,11-14H2,1H3/t18-,19+/m1/s1
InChIKeyJZUZQPHOVBRHDW-MOPGFXCFSA-N
XLogP1.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone (CID 70712706) is [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone is CN1CCN(C(=O)c2ccccc2-c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone?
The InChIKey is JZUZQPHOVBRHDW-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-21-11-12-22(19-14-26(24,25)13-18(19)21)20(23)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10,18-19H,11-14H2,1H3/t18-,19+/m1/s1.
What are the key properties of [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone?
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone has a molecular weight of 370.47 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 70712706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).