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

C17H23N3O5S — CID 70737071

IUPAC2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide
SMILESCC(=O)N1CCN(Cc2cccc(OCC(N)=O)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H23N3O5S/c1-12(21)20-6-5-19(15-10-26(23,24)11-16(15)20)8-13-3-2-4-14(7-13)25-9-17(18)22/h2-4,7,15-16H,5-6,8-11H2,1H3,(H2,18,22)/t15-,16+/m0/s1
InChIKeyHNGUNDSSOPYASF-JKSUJKDBSA-N
MW381.45 g/mol
LogP-0.62
Rot. Bonds5

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

2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide (PubChem CID 70737071) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide
PubChem CID70737071
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide
SMILESCC(=O)N1CCN(Cc2cccc(OCC(N)=O)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H23N3O5S/c1-12(21)20-6-5-19(15-10-26(23,24)11-16(15)20)8-13-3-2-4-14(7-13)25-9-17(18)22/h2-4,7,15-16H,5-6,8-11H2,1H3,(H2,18,22)/t15-,16+/m0/s1
InChIKeyHNGUNDSSOPYASF-JKSUJKDBSA-N
XLogP-0.62
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide (CID 70737071) is 2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide is CC(=O)N1CCN(Cc2cccc(OCC(N)=O)c2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide?
The InChIKey is HNGUNDSSOPYASF-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-12(21)20-6-5-19(15-10-26(23,24)11-16(15)20)8-13-3-2-4-14(7-13)25-9-17(18)22/h2-4,7,15-16H,5-6,8-11H2,1H3,(H2,18,22)/t15-,16+/m0/s1.
What are the key properties of 2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide?
2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide has a molecular weight of 381.45 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide is sourced from PubChem (CID 70737071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).