ethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C15H12IN3O3S — CID 25130168

IUPACethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(I)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C15H12IN3O3S/c1-2-22-15(21)12-10-7-23-13(17)11(10)14(20)19(18-12)9-5-3-8(16)4-6-9/h3-7H,2,17H2,1H3
InChIKeyQHJVWGMKHIFEDX-UHFFFAOYSA-N
MW441.25 g/mol
LogP2.81
Rot. Bonds3

About ethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 25130168) has the molecular formula C15H12IN3O3S and a molecular weight of 441.25 g/mol. Its IUPAC name is ethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID25130168
Molecular FormulaC15H12IN3O3S
Molecular Weight441.25 g/mol
Exact Mass440.96
IUPAC Nameethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(I)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C15H12IN3O3S/c1-2-22-15(21)12-10-7-23-13(17)11(10)14(20)19(18-12)9-5-3-8(16)4-6-9/h3-7H,2,17H2,1H3
InChIKeyQHJVWGMKHIFEDX-UHFFFAOYSA-N
XLogP2.81
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 25130168) is ethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(I)cc2)c(=O)c2c(N)scc12.
What is the InChIKey of ethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is QHJVWGMKHIFEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O3S/c1-2-22-15(21)12-10-7-23-13(17)11(10)14(20)19(18-12)9-5-3-8(16)4-6-9/h3-7H,2,17H2,1H3.
What are the key properties of ethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 441.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-(4-iodophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 25130168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).