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

C16H23FN2O4S — CID 72904864

IUPAC2-[(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
SMILESCOc1ccc(CN2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)c(F)c1
InChIInChI=1S/C16H23FN2O4S/c1-23-13-3-2-12(14(17)8-13)9-19-5-4-18(6-7-20)15-10-24(21,22)11-16(15)19/h2-3,8,15-16,20H,4-7,9-11H2,1H3/t15-,16+/m1/s1
InChIKeyAMCGBFUTLVNJDI-CVEARBPZSA-N
MW358.44 g/mol
LogP0.11
Rot. Bonds5

About 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

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 (PubChem CID 72904864) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID72904864
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name2-[(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
SMILESCOc1ccc(CN2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)c(F)c1
InChIInChI=1S/C16H23FN2O4S/c1-23-13-3-2-12(14(17)8-13)9-19-5-4-18(6-7-20)15-10-24(21,22)11-16(15)19/h2-3,8,15-16,20H,4-7,9-11H2,1H3/t15-,16+/m1/s1
InChIKeyAMCGBFUTLVNJDI-CVEARBPZSA-N
XLogP0.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
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-methoxyphenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70770899
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
(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-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072262
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-propan-2-ylpiperazin-2-yl]ethanol
CID 45222201
2-cyclopropyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazine
CID 102879475
[(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 95895515
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thian-4-yl)piperazin-2-yl]ethanol
CID 45225286
(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
(1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155915628

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)c(F)c1.
What is the InChIKey of 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?
The InChIKey is AMCGBFUTLVNJDI-CVEARBPZSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-23-13-3-2-12(14(17)8-13)9-19-5-4-18(6-7-20)15-10-24(21,22)11-16(15)19/h2-3,8,15-16,20H,4-7,9-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 358.44 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72904864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).