ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate

C23H18ClN3O4S — CID 4175203

IUPACethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)Cc3ccccc3)scc12
InChIInChI=1S/C23H18ClN3O4S/c1-2-31-23(30)20-17-13-32-21(25-18(28)12-14-6-4-3-5-7-14)19(17)22(29)27(26-20)16-10-8-15(24)9-11-16/h3-11,13H,2,12H2,1H3,(H,25,28)
InChIKeyFNUUYEPYGUTKGL-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.46
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 4175203) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID4175203
Molecular FormulaC23H18ClN3O4S
Molecular Weight467.93 g/mol
Exact Mass467.07
IUPAC Nameethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)Cc3ccccc3)scc12
InChIInChI=1S/C23H18ClN3O4S/c1-2-31-23(30)20-17-13-32-21(25-18(28)12-14-6-4-3-5-7-14)19(17)22(29)27(26-20)16-10-8-15(24)9-11-16/h3-11,13H,2,12H2,1H3,(H,25,28)
InChIKeyFNUUYEPYGUTKGL-UHFFFAOYSA-N
XLogP4.46
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.46
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 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4571194
ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387
ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3540440
ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 44892978
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819168
ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4600424
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 3-(4-chlorophenyl)-5-[[(2S)-2-chloropropanoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 41043691
ethyl 3-(3-chlorophenyl)-5-[[2-(3-methylphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818977
ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16812343
ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4522940

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 4175203) is ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)Cc3ccccc3)scc12.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is FNUUYEPYGUTKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-2-31-23(30)20-17-13-32-21(25-18(28)12-14-6-4-3-5-7-14)19(17)22(29)27(26-20)16-10-8-15(24)9-11-16/h3-11,13H,2,12H2,1H3,(H,25,28).
What are the key properties of ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 467.93 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 4175203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).