ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C24H19Cl2N3O4S — CID 16819415

IUPACethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)c3ccc(Cl)cc3Cl)scc12
InChIInChI=1S/C24H19Cl2N3O4S/c1-4-33-24(32)20-17-11-34-22(27-21(30)16-8-6-14(25)10-18(16)26)19(17)23(31)29(28-20)15-7-5-12(2)13(3)9-15/h5-11H,4H2,1-3H3,(H,27,30)
InChIKeyQYCZVLWXBFHGOX-UHFFFAOYSA-N
MW516.41 g/mol
LogP5.80
Rot. Bonds5

About ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819415) has the molecular formula C24H19Cl2N3O4S and a molecular weight of 516.41 g/mol. Its IUPAC name is ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16819415
Molecular FormulaC24H19Cl2N3O4S
Molecular Weight516.41 g/mol
Exact Mass515.05
IUPAC Nameethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)c3ccc(Cl)cc3Cl)scc12
InChIInChI=1S/C24H19Cl2N3O4S/c1-4-33-24(32)20-17-11-34-22(27-21(30)16-8-6-14(25)10-18(16)26)19(17)23(31)29(28-20)15-7-5-12(2)13(3)9-15/h5-11H,4H2,1-3H3,(H,27,30)
InChIKeyQYCZVLWXBFHGOX-UHFFFAOYSA-N
XLogP5.80
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16819415) is ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-dichlorobenzoyl)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(NC(=O)c3ccc(Cl)cc3Cl)scc12.
What is the InChIKey of ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is QYCZVLWXBFHGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4S/c1-4-33-24(32)20-17-11-34-22(27-21(30)16-8-6-14(25)10-18(16)26)19(17)23(31)29(28-20)15-7-5-12(2)13(3)9-15/h5-11H,4H2,1-3H3,(H,27,30).
What are the key properties of ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 516.41 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).