2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide

C17H29N3O4S — CID 70705629

IUPAC2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(C(=O)CC2CCCC2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H29N3O4S/c1-18(2)17(22)10-19-7-8-20(15-12-25(23,24)11-14(15)19)16(21)9-13-5-3-4-6-13/h13-15H,3-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyGEAVVWLKIZHDAI-CABCVRRESA-N
MW371.50 g/mol
LogP-0.04
Rot. Bonds4

About 2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide

2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (PubChem CID 70705629) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
PubChem CID70705629
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Name2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(C(=O)CC2CCCC2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H29N3O4S/c1-18(2)17(22)10-19-7-8-20(15-12-25(23,24)11-14(15)19)16(21)9-13-5-3-4-6-13/h13-15H,3-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyGEAVVWLKIZHDAI-CABCVRRESA-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 2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (CID 70705629) is 2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCN(C(=O)CC2CCCC2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is GEAVVWLKIZHDAI-CABCVRRESA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-18(2)17(22)10-19-7-8-20(15-12-25(23,24)11-14(15)19)16(21)9-13-5-3-4-6-13/h13-15H,3-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide 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 2-[(4aR,7aS)-4-(2-cyclopentylacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 70705629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).