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

C18H31N3O4S — CID 133130020

IUPAC1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone
SMILESCN(C)CC(=O)N1CCN(C(=O)CC2CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H31N3O4S/c1-19(2)11-18(23)21-9-8-20(15-12-26(24,25)13-16(15)21)17(22)10-14-6-4-3-5-7-14/h14-16H,3-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyPPXZBHHXEUICDX-CVEARBPZSA-N
MW385.53 g/mol
LogP0.35
Rot. Bonds4

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

1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone (PubChem CID 133130020) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone
PubChem CID133130020
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Name1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone
SMILESCN(C)CC(=O)N1CCN(C(=O)CC2CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H31N3O4S/c1-19(2)11-18(23)21-9-8-20(15-12-26(24,25)13-16(15)21)17(22)10-14-6-4-3-5-7-14/h14-16H,3-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyPPXZBHHXEUICDX-CVEARBPZSA-N
XLogP0.35
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone (CID 133130020) is 1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone is CN(C)CC(=O)N1CCN(C(=O)CC2CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone?
The InChIKey is PPXZBHHXEUICDX-CVEARBPZSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-19(2)11-18(23)21-9-8-20(15-12-26(24,25)13-16(15)21)17(22)10-14-6-4-3-5-7-14/h14-16H,3-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone?
1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone has a molecular weight of 385.53 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 133130020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).