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

C27H21N3O5S — CID 3300668

IUPACethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)COc3ccc4ccccc4c3)scc12
InChIInChI=1S/C27H21N3O5S/c1-2-34-27(33)24-21-16-36-25(23(21)26(32)30(29-24)19-10-4-3-5-11-19)28-22(31)15-35-20-13-12-17-8-6-7-9-18(17)14-20/h3-14,16H,2,15H2,1H3,(H,28,31)
InChIKeyNHOFYGFNYGQENW-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.79
Rot. Bonds7

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

ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3300668) has the molecular formula C27H21N3O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
PubChem CID3300668
Molecular FormulaC27H21N3O5S
Molecular Weight499.55 g/mol
Exact Mass499.12
IUPAC Nameethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)COc3ccc4ccccc4c3)scc12
InChIInChI=1S/C27H21N3O5S/c1-2-34-27(33)24-21-16-36-25(23(21)26(32)30(29-24)19-10-4-3-5-11-19)28-22(31)15-35-20-13-12-17-8-6-7-9-18(17)14-20/h3-14,16H,2,15H2,1H3,(H,28,31)
InChIKeyNHOFYGFNYGQENW-UHFFFAOYSA-N
XLogP4.79
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4522940
ethyl 4-oxo-5-[(2-phenoxyacetyl)amino]-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 4181907
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818954
ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4076412
ethyl 3-(3-methoxyphenyl)-4-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819158
ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819450
ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16818475
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4600424
ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 16819293
ethyl 5-(2-methylpropanoylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3616121

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (CID 3300668) is ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)COc3ccc4ccccc4c3)scc12.
What is the InChIKey of ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is NHOFYGFNYGQENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5S/c1-2-34-27(33)24-21-16-36-25(23(21)26(32)30(29-24)19-10-4-3-5-11-19)28-22(31)15-35-20-13-12-17-8-6-7-9-18(17)14-20/h3-14,16H,2,15H2,1H3,(H,28,31).
What are the key properties of ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 499.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3300668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).