ethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate

C24H17N5O4S — CID 121030870

IUPACethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3cnc4ccccc4n3)scc12
InChIInChI=1S/C24H17N5O4S/c1-2-33-24(32)20-15-13-34-22(19(15)23(31)29(28-20)14-8-4-3-5-9-14)27-21(30)18-12-25-16-10-6-7-11-17(16)26-18/h3-13H,2H2,1H3,(H,27,30)
InChIKeyLFUQRVFXVDWCCU-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.82
Rot. Bonds5

About ethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate

ethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030870) has the molecular formula C24H17N5O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is ethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121030870
Molecular FormulaC24H17N5O4S
Molecular Weight471.50 g/mol
Exact Mass471.10
IUPAC Nameethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3cnc4ccccc4n3)scc12
InChIInChI=1S/C24H17N5O4S/c1-2-33-24(32)20-15-13-34-22(19(15)23(31)29(28-20)14-8-4-3-5-9-14)27-21(30)18-12-25-16-10-6-7-11-17(16)26-18/h3-13H,2H2,1H3,(H,27,30)
InChIKeyLFUQRVFXVDWCCU-UHFFFAOYSA-N
XLogP3.82
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 5-[(2-chlorobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361738
ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387
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-[(5-chlorothiophene-2-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 121030877
ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 121030864
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 4-oxo-5-[(2-phenoxyacetyl)amino]-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 4181907
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 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate (CID 121030870) is ethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3cnc4ccccc4n3)scc12.
What is the InChIKey of ethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is LFUQRVFXVDWCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O4S/c1-2-33-24(32)20-15-13-34-22(19(15)23(31)29(28-20)14-8-4-3-5-9-14)27-21(30)18-12-25-16-10-6-7-11-17(16)26-18/h3-13H,2H2,1H3,(H,27,30).
What are the key properties of ethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 471.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-phenyl-5-(quinoxaline-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).