ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate

C22H16BrN3O4S — CID 3361829

IUPACethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccccc3Br)scc12
InChIInChI=1S/C22H16BrN3O4S/c1-2-30-22(29)18-15-12-31-20(24-19(27)14-10-6-7-11-16(14)23)17(15)21(28)26(25-18)13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,24,27)
InChIKeyNJZABXJKPCPUOZ-UHFFFAOYSA-N
MW498.36 g/mol
LogP4.64
Rot. Bonds5

About ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3361829) has the molecular formula C22H16BrN3O4S and a molecular weight of 498.36 g/mol. Its IUPAC name is ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
PubChem CID3361829
Molecular FormulaC22H16BrN3O4S
Molecular Weight498.36 g/mol
Exact Mass497.00
IUPAC Nameethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccccc3Br)scc12
InChIInChI=1S/C22H16BrN3O4S/c1-2-30-22(29)18-15-12-31-20(24-19(27)14-10-6-7-11-16(14)23)17(15)21(28)26(25-18)13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,24,27)
InChIKeyNJZABXJKPCPUOZ-UHFFFAOYSA-N
XLogP4.64
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(2-chlorobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361738
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 5-(2-methylpropanoylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3616121
ethyl 4-oxo-3-phenyl-5-(phenylcarbamoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4569634
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 5-[(2-methylbenzoyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818643
ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3255947
ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4076412
ethyl 5-[(5-chlorothiophene-2-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 121030877
ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 44892997
ethyl 3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4135696
ethyl 5-[(3,5-dimethoxybenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3648273

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (CID 3361829) is ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccccc3Br)scc12.
What is the InChIKey of ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is NJZABXJKPCPUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O4S/c1-2-30-22(29)18-15-12-31-20(24-19(27)14-10-6-7-11-16(14)23)17(15)21(28)26(25-18)13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,24,27).
What are the key properties of ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 498.36 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3361829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).