2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one

C13H13N3O2S — CID 105062000

IUPAC2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(Cc2ccc(C#CCN)s2)n1
InChIInChI=1S/C13H13N3O2S/c1-18-12-6-7-13(17)16(15-12)9-11-5-4-10(19-11)3-2-8-14/h4-7H,8-9,14H2,1H3
InChIKeyWVGJCONETQQHLG-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.67
Rot. Bonds3

About 2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one

2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one (PubChem CID 105062000) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one
PubChem CID105062000
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(Cc2ccc(C#CCN)s2)n1
InChIInChI=1S/C13H13N3O2S/c1-18-12-6-7-13(17)16(15-12)9-11-5-4-10(19-11)3-2-8-14/h4-7H,8-9,14H2,1H3
InChIKeyWVGJCONETQQHLG-UHFFFAOYSA-N
XLogP0.67
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one?
The IUPAC name of 2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one (CID 105062000) is 2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one?
The canonical SMILES for 2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one is COc1ccc(=O)n(Cc2ccc(C#CCN)s2)n1.
What is the InChIKey of 2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one?
The InChIKey is WVGJCONETQQHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-18-12-6-7-13(17)16(15-12)9-11-5-4-10(19-11)3-2-8-14/h4-7H,8-9,14H2,1H3.
What are the key properties of 2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one?
2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one has a molecular weight of 275.33 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one is sourced from PubChem (CID 105062000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).