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

C17H17N3O3S — CID 798725

IUPACethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(N)scc12
InChIInChI=1S/C17H17N3O3S/c1-4-23-17(22)14-12-8-24-15(18)13(12)16(21)20(19-14)11-6-5-9(2)10(3)7-11/h5-8H,4,18H2,1-3H3
InChIKeyUALXMGIRZSPAGD-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.82
Rot. Bonds3

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

ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 798725) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID798725
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Nameethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(N)scc12
InChIInChI=1S/C17H17N3O3S/c1-4-23-17(22)14-12-8-24-15(18)13(12)16(21)20(19-14)11-6-5-9(2)10(3)7-11/h5-8H,4,18H2,1-3H3
InChIKeyUALXMGIRZSPAGD-UHFFFAOYSA-N
XLogP2.82
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 798725) is ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(N)scc12.
What is the InChIKey of ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is UALXMGIRZSPAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-4-23-17(22)14-12-8-24-15(18)13(12)16(21)20(19-14)11-6-5-9(2)10(3)7-11/h5-8H,4,18H2,1-3H3.
What are the key properties of ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 2.82, 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-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 798725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).