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

C16H22N2O4S — CID 133129472

IUPAC[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCN(C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H22N2O4S/c1-3-22-15-7-5-4-6-12(15)16(19)18-9-8-17(2)13-10-23(20,21)11-14(13)18/h4-7,13-14H,3,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyJBDWFIRELUGMRD-UONOGXRCSA-N
MW338.43 g/mol
LogP0.64
Rot. Bonds3

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

[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone (PubChem CID 133129472) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone
PubChem CID133129472
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCN(C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H22N2O4S/c1-3-22-15-7-5-4-6-12(15)16(19)18-9-8-17(2)13-10-23(20,21)11-14(13)18/h4-7,13-14H,3,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyJBDWFIRELUGMRD-UONOGXRCSA-N
XLogP0.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(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
1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone
CID 133125406
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 133132394
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 70772567
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethylphenyl)methanone
CID 72941364
(4aS,7aR)-1-(2-hydroxybenzoyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70741667
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 70732049
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
[(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
(2-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421165
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
(2-ethoxyphenyl)-[(2S)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 95111716

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone?
The IUPAC name of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone (CID 133129472) is [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone.
What is the SMILES notation for [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone?
The canonical SMILES for [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone is CCOc1ccccc1C(=O)N1CCN(C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone?
The InChIKey is JBDWFIRELUGMRD-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-3-22-15-7-5-4-6-12(15)16(19)18-9-8-17(2)13-10-23(20,21)11-14(13)18/h4-7,13-14H,3,8-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone?
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone has a molecular weight of 338.43 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone is sourced from PubChem (CID 133129472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).