methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate

C17H24N2O6S — CID 70706680

IUPACmethyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
SMILESCOC(=O)N1CCN(Cc2cc(OC)ccc2OC)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H24N2O6S/c1-23-13-4-5-16(24-2)12(8-13)9-18-6-7-19(17(20)25-3)15-11-26(21,22)10-14(15)18/h4-5,8,14-15H,6-7,9-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyDKQIPQUKHROAKL-LSDHHAIUSA-N
MW384.45 g/mol
LogP0.75
Rot. Bonds4

About methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate

methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate (PubChem CID 70706680) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
PubChem CID70706680
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Namemethyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
SMILESCOC(=O)N1CCN(Cc2cc(OC)ccc2OC)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H24N2O6S/c1-23-13-4-5-16(24-2)12(8-13)9-18-6-7-19(17(20)25-3)15-11-26(21,22)10-14(15)18/h4-5,8,14-15H,6-7,9-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyDKQIPQUKHROAKL-LSDHHAIUSA-N
XLogP0.75
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate with MolForge

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Related Compounds

[(4aS,7aR)-1-[(2-methoxy-4-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone
CID 70780261
3-[(4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72918336
(4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70706171
2-[(4aR,7aS)-4-[(2-fluoro-4-methoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanol
CID 72904864
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30986347
(4aR,7aS)-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70788059
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 70741985
methyl 4-[2-(2,5-dimethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 110803371
(4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133128684
1-[(2,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745083
1-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 70738228
(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70770899

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
The IUPAC name of methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate (CID 70706680) is methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate.
What is the SMILES notation for methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
The canonical SMILES for methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate is COC(=O)N1CCN(Cc2cc(OC)ccc2OC)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
The InChIKey is DKQIPQUKHROAKL-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-23-13-4-5-16(24-2)12(8-13)9-18-6-7-19(17(20)25-3)15-11-26(21,22)10-14(15)18/h4-5,8,14-15H,6-7,9-11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate is sourced from PubChem (CID 70706680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).