4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine

C18H17N3O2S — CID 170025915

IUPAC4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine
SMILESC#Cc1ccc(-c2nnc(NC)c3sccc23)c(OCOCC)c1
InChIInChI=1S/C18H17N3O2S/c1-4-12-6-7-13(15(10-12)23-11-22-5-2)16-14-8-9-24-17(14)18(19-3)21-20-16/h1,6-10H,5,11H2,2-3H3,(H,19,21)
InChIKeyOHNSFYVLEOJKSW-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.75
Rot. Bonds6

About 4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine

4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine (PubChem CID 170025915) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine.

Molecular Properties

Compound Name4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine
PubChem CID170025915
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine
SMILESC#Cc1ccc(-c2nnc(NC)c3sccc23)c(OCOCC)c1
InChIInChI=1S/C18H17N3O2S/c1-4-12-6-7-13(15(10-12)23-11-22-5-2)16-14-8-9-24-17(14)18(19-3)21-20-16/h1,6-10H,5,11H2,2-3H3,(H,19,21)
InChIKeyOHNSFYVLEOJKSW-UHFFFAOYSA-N
XLogP3.75
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine?
The IUPAC name of 4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine (CID 170025915) is 4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine.
What is the SMILES notation for 4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine?
The canonical SMILES for 4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine is C#Cc1ccc(-c2nnc(NC)c3sccc23)c(OCOCC)c1.
What is the InChIKey of 4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine?
The InChIKey is OHNSFYVLEOJKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-4-12-6-7-13(15(10-12)23-11-22-5-2)16-14-8-9-24-17(14)18(19-3)21-20-16/h1,6-10H,5,11H2,2-3H3,(H,19,21).
What are the key properties of 4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine?
4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine has a molecular weight of 339.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine is sourced from PubChem (CID 170025915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).