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

C17H29N3O4S — CID 70726289

IUPAC1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone
SMILESCN(C)CC(=O)N1CCN(C(=O)CC2CCCC2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H29N3O4S/c1-18(2)10-17(22)20-8-7-19(14-11-25(23,24)12-15(14)20)16(21)9-13-5-3-4-6-13/h13-15H,3-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyYLVNGLSRMLRMRJ-LSDHHAIUSA-N
MW371.50 g/mol
LogP-0.04
Rot. Bonds4

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

1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone (PubChem CID 70726289) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone
PubChem CID70726289
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Name1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone
SMILESCN(C)CC(=O)N1CCN(C(=O)CC2CCCC2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H29N3O4S/c1-18(2)10-17(22)20-8-7-19(14-11-25(23,24)12-15(14)20)16(21)9-13-5-3-4-6-13/h13-15H,3-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyYLVNGLSRMLRMRJ-LSDHHAIUSA-N
XLogP-0.04
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone (CID 70726289) is 1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone is CN(C)CC(=O)N1CCN(C(=O)CC2CCCC2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone?
The InChIKey is YLVNGLSRMLRMRJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-18(2)10-17(22)20-8-7-19(14-11-25(23,24)12-15(14)20)16(21)9-13-5-3-4-6-13/h13-15H,3-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone?
1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone has a molecular weight of 371.50 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 70726289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).