butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate

C17H23N3O5S — CID 70727818

IUPACbutyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H23N3O5S/c1-2-3-10-25-17(22)20-9-8-19(14-11-26(23,24)12-15(14)20)16(21)13-6-4-5-7-18-13/h4-7,14-15H,2-3,8-12H2,1H3/t14-,15+/m1/s1
InChIKeyOIKFAJOOTYBZTE-CABCVRRESA-N
MW381.45 g/mol
LogP0.94
Rot. Bonds4

About butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate

butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate (PubChem CID 70727818) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate.

Molecular Properties

Compound Namebutyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
PubChem CID70727818
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Namebutyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H23N3O5S/c1-2-3-10-25-17(22)20-9-8-19(14-11-26(23,24)12-15(14)20)16(21)13-6-4-5-7-18-13/h4-7,14-15H,2-3,8-12H2,1H3/t14-,15+/m1/s1
InChIKeyOIKFAJOOTYBZTE-CABCVRRESA-N
XLogP0.94
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
The IUPAC name of butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate (CID 70727818) is butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate.
What is the SMILES notation for butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
The canonical SMILES for butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate is CCCCOC(=O)N1CCN(C(=O)c2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
The InChIKey is OIKFAJOOTYBZTE-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-2-3-10-25-17(22)20-9-8-19(14-11-26(23,24)12-15(14)20)16(21)13-6-4-5-7-18-13/h4-7,14-15H,2-3,8-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4aR,7aS)-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate is sourced from PubChem (CID 70727818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).