2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C16H20N2O2S — CID 82858584

IUPAC2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(Cc3ccc(C#CCCO)s3)CCN12
InChIInChI=1S/C16H20N2O2S/c19-10-2-1-3-14-5-6-15(21-14)12-17-8-9-18-13(11-17)4-7-16(18)20/h5-6,13,19H,2,4,7-12H2
InChIKeyNAYRDIWHLBQRNA-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.29
Rot. Bonds3

About 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82858584) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82858584
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(Cc3ccc(C#CCCO)s3)CCN12
InChIInChI=1S/C16H20N2O2S/c19-10-2-1-3-14-5-6-15(21-14)12-17-8-9-18-13(11-17)4-7-16(18)20/h5-6,13,19H,2,4,7-12H2
InChIKeyNAYRDIWHLBQRNA-UHFFFAOYSA-N
XLogP1.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82858584) is 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C1CCC2CN(Cc3ccc(C#CCCO)s3)CCN12.
What is the InChIKey of 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is NAYRDIWHLBQRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-10-2-1-3-14-5-6-15(21-14)12-17-8-9-18-13(11-17)4-7-16(18)20/h5-6,13,19H,2,4,7-12H2.
What are the key properties of 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 304.42 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82858584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).