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

C15H13N3O3S — CID 647821

IUPACethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12
InChIInChI=1S/C15H13N3O3S/c1-2-21-15(20)12-10-8-22-13(16)11(10)14(19)18(17-12)9-6-4-3-5-7-9/h3-8H,2,16H2,1H3
InChIKeyHLVGVGCIJRBRQW-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.21
Rot. Bonds3

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

ethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 647821) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is ethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
PubChem CID647821
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Nameethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12
InChIInChI=1S/C15H13N3O3S/c1-2-21-15(20)12-10-8-22-13(16)11(10)14(19)18(17-12)9-6-4-3-5-7-9/h3-8H,2,16H2,1H3
InChIKeyHLVGVGCIJRBRQW-UHFFFAOYSA-N
XLogP2.21
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (CID 647821) is ethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12.
What is the InChIKey of ethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is HLVGVGCIJRBRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-2-21-15(20)12-10-8-22-13(16)11(10)14(19)18(17-12)9-6-4-3-5-7-9/h3-8H,2,16H2,1H3.
What are the key properties of ethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 647821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).