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

C29H22ClN3O4S — CID 44892978

IUPACethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)Cc3ccc(-c4ccccc4)cc3)scc12
InChIInChI=1S/C29H22ClN3O4S/c1-2-37-29(36)26-23-17-38-27(25(23)28(35)33(32-26)22-10-6-9-21(30)16-22)31-24(34)15-18-11-13-20(14-12-18)19-7-4-3-5-8-19/h3-14,16-17H,2,15H2,1H3,(H,31,34)
InChIKeyACYPNGCWDNGZEX-UHFFFAOYSA-N
MW544.03 g/mol
LogP6.13
Rot. Bonds7

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

ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 44892978) has the molecular formula C29H22ClN3O4S and a molecular weight of 544.03 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID44892978
Molecular FormulaC29H22ClN3O4S
Molecular Weight544.03 g/mol
Exact Mass543.10
IUPAC Nameethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)Cc3ccc(-c4ccccc4)cc3)scc12
InChIInChI=1S/C29H22ClN3O4S/c1-2-37-29(36)26-23-17-38-27(25(23)28(35)33(32-26)22-10-6-9-21(30)16-22)31-24(34)15-18-11-13-20(14-12-18)19-7-4-3-5-8-19/h3-14,16-17H,2,15H2,1H3,(H,31,34)
InChIKeyACYPNGCWDNGZEX-UHFFFAOYSA-N
XLogP6.13
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.03
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 44892978) is ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)Cc3ccc(-c4ccccc4)cc3)scc12.
What is the InChIKey of ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is ACYPNGCWDNGZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O4S/c1-2-37-29(36)26-23-17-38-27(25(23)28(35)33(32-26)22-10-6-9-21(30)16-22)31-24(34)15-18-11-13-20(14-12-18)19-7-4-3-5-8-19/h3-14,16-17H,2,15H2,1H3,(H,31,34).
What are the key properties of ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 544.03 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 44892978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).