2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C16H23N3O5S2 — CID 74241216

IUPAC2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCC(=O)N1CCN(CC(=O)NCc2cccs2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H23N3O5S2/c1-24-9-16(21)19-5-4-18(13-10-26(22,23)11-14(13)19)8-15(20)17-7-12-3-2-6-25-12/h2-3,6,13-14H,4-5,7-11H2,1H3,(H,17,20)/t13-,14+/m0/s1
InChIKeyNCTSWIBFAFZOMN-UONOGXRCSA-N
MW401.51 g/mol
LogP-0.68
Rot. Bonds6

About 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 74241216) has the molecular formula C16H23N3O5S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID74241216
Molecular FormulaC16H23N3O5S2
Molecular Weight401.51 g/mol
Exact Mass401.11
IUPAC Name2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCC(=O)N1CCN(CC(=O)NCc2cccs2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H23N3O5S2/c1-24-9-16(21)19-5-4-18(13-10-26(22,23)11-14(13)19)8-15(20)17-7-12-3-2-6-25-12/h2-3,6,13-14H,4-5,7-11H2,1H3,(H,17,20)/t13-,14+/m0/s1
InChIKeyNCTSWIBFAFZOMN-UONOGXRCSA-N
XLogP-0.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 74241216) is 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is COCC(=O)N1CCN(CC(=O)NCc2cccs2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is NCTSWIBFAFZOMN-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23N3O5S2/c1-24-9-16(21)19-5-4-18(13-10-26(22,23)11-14(13)19)8-15(20)17-7-12-3-2-6-25-12/h2-3,6,13-14H,4-5,7-11H2,1H3,(H,17,20)/t13-,14+/m0/s1.
What are the key properties of 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 401.51 g/mol, XLogP of -0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 74241216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).