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

C24H20BrN3O4S — CID 16819031

IUPACethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)c3ccc(C)c(C)c3)scc12
InChIInChI=1S/C24H20BrN3O4S/c1-4-32-24(31)20-18-12-33-22(26-21(29)15-6-5-13(2)14(3)11-15)19(18)23(30)28(27-20)17-9-7-16(25)8-10-17/h5-12H,4H2,1-3H3,(H,26,29)
InChIKeyGPHVSAMAPNMSCI-UHFFFAOYSA-N
MW526.41 g/mol
LogP5.26
Rot. Bonds5

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

ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819031) has the molecular formula C24H20BrN3O4S and a molecular weight of 526.41 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16819031
Molecular FormulaC24H20BrN3O4S
Molecular Weight526.41 g/mol
Exact Mass525.04
IUPAC Nameethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)c3ccc(C)c(C)c3)scc12
InChIInChI=1S/C24H20BrN3O4S/c1-4-32-24(31)20-18-12-33-22(26-21(29)15-6-5-13(2)14(3)11-15)19(18)23(30)28(27-20)17-9-7-16(25)8-10-17/h5-12H,4H2,1-3H3,(H,26,29)
InChIKeyGPHVSAMAPNMSCI-UHFFFAOYSA-N
XLogP5.26
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.41
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16819031) is ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)c3ccc(C)c(C)c3)scc12.
What is the InChIKey of ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is GPHVSAMAPNMSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O4S/c1-4-32-24(31)20-18-12-33-22(26-21(29)15-6-5-13(2)14(3)11-15)19(18)23(30)28(27-20)17-9-7-16(25)8-10-17/h5-12H,4H2,1-3H3,(H,26,29).
What are the key properties of ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 526.41 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).