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

C23H16BrN3O6S — CID 16819037

IUPACethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)c3ccc4c(c3)OCO4)scc12
InChIInChI=1S/C23H16BrN3O6S/c1-2-31-23(30)19-15-10-34-21(25-20(28)12-3-8-16-17(9-12)33-11-32-16)18(15)22(29)27(26-19)14-6-4-13(24)5-7-14/h3-10H,2,11H2,1H3,(H,25,28)
InChIKeyKOSBQJXWJXBEGK-UHFFFAOYSA-N
MW542.37 g/mol
LogP4.37
Rot. Bonds5

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

ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819037) has the molecular formula C23H16BrN3O6S and a molecular weight of 542.37 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16819037
Molecular FormulaC23H16BrN3O6S
Molecular Weight542.37 g/mol
Exact Mass540.99
IUPAC Nameethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)c3ccc4c(c3)OCO4)scc12
InChIInChI=1S/C23H16BrN3O6S/c1-2-31-23(30)19-15-10-34-21(25-20(28)12-3-8-16-17(9-12)33-11-32-16)18(15)22(29)27(26-19)14-6-4-13(24)5-7-14/h3-10H,2,11H2,1H3,(H,25,28)
InChIKeyKOSBQJXWJXBEGK-UHFFFAOYSA-N
XLogP4.37
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.37
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16819037) is ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)c3ccc4c(c3)OCO4)scc12.
What is the InChIKey of ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is KOSBQJXWJXBEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O6S/c1-2-31-23(30)19-15-10-34-21(25-20(28)12-3-8-16-17(9-12)33-11-32-16)18(15)22(29)27(26-19)14-6-4-13(24)5-7-14/h3-10H,2,11H2,1H3,(H,25,28).
What are the key properties of ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 542.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).