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

C18H17N3O4S — CID 4137938

IUPACethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)CC)scc12
InChIInChI=1S/C18H17N3O4S/c1-3-13(22)19-16-14-12(10-26-16)15(18(24)25-4-2)20-21(17(14)23)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,19,22)
InChIKeyFIQUIJHLRMOLBD-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.97
Rot. Bonds5

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

ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 4137938) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID4137938
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Nameethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)CC)scc12
InChIInChI=1S/C18H17N3O4S/c1-3-13(22)19-16-14-12(10-26-16)15(18(24)25-4-2)20-21(17(14)23)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,19,22)
InChIKeyFIQUIJHLRMOLBD-UHFFFAOYSA-N
XLogP2.97
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-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 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4175203
ethyl 5-[(5-chlorothiophene-2-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 121030877
ethyl 5-[(2-chlorobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361738
ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3616129
ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3300668
ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361829
ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5101629

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate (CID 4137938) is ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)CC)scc12.
What is the InChIKey of ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is FIQUIJHLRMOLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-3-13(22)19-16-14-12(10-26-16)15(18(24)25-4-2)20-21(17(14)23)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,19,22).
What are the key properties of ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 4137938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).