2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one

C14H14N2O2S — CID 62924092

IUPAC2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2cc(C#CCCO)cs2)n1
InChIInChI=1S/C14H14N2O2S/c1-11-5-6-14(18)16(15-11)9-13-8-12(10-19-13)4-2-3-7-17/h5-6,8,10,17H,3,7,9H2,1H3
InChIKeyPRYPFCLIUZZQRT-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.40
Rot. Bonds3

About 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one

2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one (PubChem CID 62924092) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one
PubChem CID62924092
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2cc(C#CCCO)cs2)n1
InChIInChI=1S/C14H14N2O2S/c1-11-5-6-14(18)16(15-11)9-13-8-12(10-19-13)4-2-3-7-17/h5-6,8,10,17H,3,7,9H2,1H3
InChIKeyPRYPFCLIUZZQRT-UHFFFAOYSA-N
XLogP1.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one (CID 62924092) is 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(Cc2cc(C#CCCO)cs2)n1.
What is the InChIKey of 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one?
The InChIKey is PRYPFCLIUZZQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-11-5-6-14(18)16(15-11)9-13-8-12(10-19-13)4-2-3-7-17/h5-6,8,10,17H,3,7,9H2,1H3.
What are the key properties of 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one?
2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one has a molecular weight of 274.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 62924092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).