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

C14H19N3O4S — CID 168979892

IUPAC2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid
SMILESCOCCNc1cc2c(C(C)C)nn(CC(=O)O)c(=O)c2s1
InChIInChI=1S/C14H19N3O4S/c1-8(2)12-9-6-10(15-4-5-21-3)22-13(9)14(20)17(16-12)7-11(18)19/h6,8,15H,4-5,7H2,1-3H3,(H,18,19)
InChIKeySNNWYLWGJRXPQR-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.72
Rot. Bonds7

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

2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid (PubChem CID 168979892) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid
PubChem CID168979892
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid
SMILESCOCCNc1cc2c(C(C)C)nn(CC(=O)O)c(=O)c2s1
InChIInChI=1S/C14H19N3O4S/c1-8(2)12-9-6-10(15-4-5-21-3)22-13(9)14(20)17(16-12)7-11(18)19/h6,8,15H,4-5,7H2,1-3H3,(H,18,19)
InChIKeySNNWYLWGJRXPQR-UHFFFAOYSA-N
XLogP1.72
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid?
The IUPAC name of 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid (CID 168979892) is 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid is COCCNc1cc2c(C(C)C)nn(CC(=O)O)c(=O)c2s1.
What is the InChIKey of 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid?
The InChIKey is SNNWYLWGJRXPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-8(2)12-9-6-10(15-4-5-21-3)22-13(9)14(20)17(16-12)7-11(18)19/h6,8,15H,4-5,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid?
2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid has a molecular weight of 325.39 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid is sourced from PubChem (CID 168979892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).