ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate

C17H15N3O4S — CID 2814251

IUPACethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(C)=O)scc12
InChIInChI=1S/C17H15N3O4S/c1-3-24-17(23)14-12-9-25-15(18-10(2)21)13(12)16(22)20(19-14)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,21)
InChIKeyIOHWEIHCVYNGMB-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.58
Rot. Bonds4

About ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 2814251) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
PubChem CID2814251
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Nameethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(C)=O)scc12
InChIInChI=1S/C17H15N3O4S/c1-3-24-17(23)14-12-9-25-15(18-10(2)21)13(12)16(22)20(19-14)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,21)
InChIKeyIOHWEIHCVYNGMB-UHFFFAOYSA-N
XLogP2.58
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (CID 2814251) is ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(C)=O)scc12.
What is the InChIKey of ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is IOHWEIHCVYNGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-3-24-17(23)14-12-9-25-15(18-10(2)21)13(12)16(22)20(19-14)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,21).
What are the key properties of ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 2814251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).