ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate

C22H17N3O4S — CID 3639936

IUPACethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccccc3)scc12
InChIInChI=1S/C22H17N3O4S/c1-2-29-22(28)18-16-13-30-20(23-19(26)14-9-5-3-6-10-14)17(16)21(27)25(24-18)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,23,26)
InChIKeyUEGOYANHSMHJKP-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.88
Rot. Bonds5

About ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3639936) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
PubChem CID3639936
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Nameethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccccc3)scc12
InChIInChI=1S/C22H17N3O4S/c1-2-29-22(28)18-16-13-30-20(23-19(26)14-9-5-3-6-10-14)17(16)21(27)25(24-18)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,23,26)
InChIKeyUEGOYANHSMHJKP-UHFFFAOYSA-N
XLogP3.88
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387
ethyl 5-[(3,5-dimethoxybenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3648273
ethyl 5-(2-methylpropanoylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3616121
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 5-[(2-chlorobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361738
ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361829
ethyl 4-oxo-3-phenyl-5-(phenylcarbamoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4569634
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 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 121030870
ethyl 4-oxo-3-phenyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4187328
ethyl 3-(4-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4641021

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (CID 3639936) is ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccccc3)scc12.
What is the InChIKey of ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is UEGOYANHSMHJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-2-29-22(28)18-16-13-30-20(23-19(26)14-9-5-3-6-10-14)17(16)21(27)25(24-18)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,23,26).
What are the key properties of ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3639936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).