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

C20H30N2O3S — CID 133114927

IUPAC1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(CCCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C20H30N2O3S/c1-16(2)13-20(23)22-12-11-21(18-14-26(24,25)15-19(18)22)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18-19H,6,9-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyQJWRLRYOJYWLBP-MOPGFXCFSA-N
MW378.54 g/mol
LogP1.98
Rot. Bonds6

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

1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one (PubChem CID 133114927) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
PubChem CID133114927
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(CCCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C20H30N2O3S/c1-16(2)13-20(23)22-12-11-21(18-14-26(24,25)15-19(18)22)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18-19H,6,9-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyQJWRLRYOJYWLBP-MOPGFXCFSA-N
XLogP1.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133133185
1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]but-3-en-1-one;hydrochloride
CID 154895895
1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
CID 70781485
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
1-[(4aS,7aR)-1-(furan-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 70729489
1-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-5-phenylpentan-1-one
CID 70762900
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-ethoxyethanone
CID 70756460
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[ethyl(methyl)amino]ethanone
CID 70719696
[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxyphenyl)methanone
CID 133116243
(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133116367
1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
CID 133120896
1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 72854191

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one (CID 133114927) is 1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(CCCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one?
The InChIKey is QJWRLRYOJYWLBP-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-16(2)13-20(23)22-12-11-21(18-14-26(24,25)15-19(18)22)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18-19H,6,9-15H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one?
1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-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 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 133114927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).