ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate

C16H23N3O4S — CID 168979816

IUPACethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2cc(NCCOC)sc2c1=O
InChIInChI=1S/C16H23N3O4S/c1-5-23-13(20)9-19-16(21)15-11(14(18-19)10(2)3)8-12(24-15)17-6-7-22-4/h8,10,17H,5-7,9H2,1-4H3
InChIKeyBVXAPLMJBSWWNG-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.20
Rot. Bonds8

About ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate

ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate (PubChem CID 168979816) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate
PubChem CID168979816
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Nameethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2cc(NCCOC)sc2c1=O
InChIInChI=1S/C16H23N3O4S/c1-5-23-13(20)9-19-16(21)15-11(14(18-19)10(2)3)8-12(24-15)17-6-7-22-4/h8,10,17H,5-7,9H2,1-4H3
InChIKeyBVXAPLMJBSWWNG-UHFFFAOYSA-N
XLogP2.20
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate (CID 168979816) is ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate is CCOC(=O)Cn1nc(C(C)C)c2cc(NCCOC)sc2c1=O.
What is the InChIKey of ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate?
The InChIKey is BVXAPLMJBSWWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-5-23-13(20)9-19-16(21)15-11(14(18-19)10(2)3)8-12(24-15)17-6-7-22-4/h8,10,17H,5-7,9H2,1-4H3.
What are the key properties of ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate?
ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate has a molecular weight of 353.44 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate is sourced from PubChem (CID 168979816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).