(4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C18H27N3O4S — CID 70723826

IUPAC(4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCOCCN1CCN(C(=O)NCc2ccccc2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H27N3O4S/c1-14-5-3-4-6-15(14)11-19-18(22)21-8-7-20(9-10-25-2)16-12-26(23,24)13-17(16)21/h3-6,16-17H,7-13H2,1-2H3,(H,19,22)/t16-,17+/m1/s1
InChIKeyURFILDZNXWWSGT-SJORKVTESA-N
MW381.50 g/mol
LogP0.63
Rot. Bonds5

About (4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70723826) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is (4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70723826
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name(4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCOCCN1CCN(C(=O)NCc2ccccc2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H27N3O4S/c1-14-5-3-4-6-15(14)11-19-18(22)21-8-7-20(9-10-25-2)16-12-26(23,24)13-17(16)21/h3-6,16-17H,7-13H2,1-2H3,(H,19,22)/t16-,17+/m1/s1
InChIKeyURFILDZNXWWSGT-SJORKVTESA-N
XLogP0.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one
CID 156604316
[(4aS,7aR)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-chlorothiophen-2-yl)methanone
CID 133123169
2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 72934495
[(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
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-quinolin-6-ylmethanone
CID 70786231
N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 108897154
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 70707813
[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
CID 156606088
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 70720280
N-[(2-methylphenyl)methyl]-2-(1-methylpiperidin-4-yl)acetamide
CID 95969501
N-[(2-methylphenyl)methyl]-4-propylpiperazine-1-carboxamide
CID 113103138
2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 166623466

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 70723826) is (4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is COCCN1CCN(C(=O)NCc2ccccc2C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is URFILDZNXWWSGT-SJORKVTESA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-14-5-3-4-6-15(14)11-19-18(22)21-8-7-20(9-10-25-2)16-12-26(23,24)13-17(16)21/h3-6,16-17H,7-13H2,1-2H3,(H,19,22)/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70723826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).