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

C19H26N2O4S — CID 70704676

IUPAC1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)Cc2ccc(C)c(C)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H26N2O4S/c1-4-18(22)20-7-8-21(17-12-26(24,25)11-16(17)20)19(23)10-15-6-5-13(2)14(3)9-15/h5-6,9,16-17H,4,7-8,10-12H2,1-3H3/t16-,17+/m1/s1
InChIKeySVHSXTRWNWWFPO-SJORKVTESA-N
MW378.49 g/mol
LogP1.09
Rot. Bonds3

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

1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (PubChem CID 70704676) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
PubChem CID70704676
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)Cc2ccc(C)c(C)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H26N2O4S/c1-4-18(22)20-7-8-21(17-12-26(24,25)11-16(17)20)19(23)10-15-6-5-13(2)14(3)9-15/h5-6,9,16-17H,4,7-8,10-12H2,1-3H3/t16-,17+/m1/s1
InChIKeySVHSXTRWNWWFPO-SJORKVTESA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-naphthalen-2-ylacetamide
CID 45855022
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)acetamide
CID 45855023
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-methylphenyl)cyclobutane-1-carboxamide
CID 45868666
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide
CID 56801568
(4aR*,7aS*)-N,N-dimethyl-4-(3-phenylpropanoyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70713216
[(4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 70715561
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70723530
(4aS*,7aR*)-1-[(4-fluoro-3-methylphenyl)acetyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70743708
(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(3,4-dimethylbenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70753521
(4aS*,7aR*)-1-(4-ethylbenzyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70763128
(4aS*,7aR*)-1-[(4-fluoro-3-methylphenyl)acetyl]-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70764161
2-[(4aR*,7aS*)-4-(3,4-dimethylbenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide
CID 70779529

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (CID 70704676) is 1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)Cc2ccc(C)c(C)c2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The InChIKey is SVHSXTRWNWWFPO-SJORKVTESA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-4-18(22)20-7-8-21(17-12-26(24,25)11-16(17)20)19(23)10-15-6-5-13(2)14(3)9-15/h5-6,9,16-17H,4,7-8,10-12H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one has a molecular weight of 378.49 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-[2-(3,4-dimethylphenyl)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is sourced from PubChem (CID 70704676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).