ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C23H16BrCl2N3O5S — CID 121030753

IUPACethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)COc3ccc(Cl)cc3Cl)scc12
InChIInChI=1S/C23H16BrCl2N3O5S/c1-2-33-23(32)20-15-11-35-21(27-18(30)10-34-17-8-5-13(25)9-16(17)26)19(15)22(31)29(28-20)14-6-3-12(24)4-7-14/h3-9,11H,2,10H2,1H3,(H,27,30)
InChIKeyRYGOXVLZCVQPNK-UHFFFAOYSA-N
MW597.27 g/mol
LogP5.71
Rot. Bonds7

About ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030753) has the molecular formula C23H16BrCl2N3O5S and a molecular weight of 597.27 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121030753
Molecular FormulaC23H16BrCl2N3O5S
Molecular Weight597.27 g/mol
Exact Mass594.94
IUPAC Nameethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)COc3ccc(Cl)cc3Cl)scc12
InChIInChI=1S/C23H16BrCl2N3O5S/c1-2-33-23(32)20-15-11-35-21(27-18(30)10-34-17-8-5-13(25)9-16(17)26)19(15)22(31)29(28-20)14-6-3-12(24)4-7-14/h3-9,11H,2,10H2,1H3,(H,27,30)
InChIKeyRYGOXVLZCVQPNK-UHFFFAOYSA-N
XLogP5.71
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.27
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3251508
ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818954
ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 44892997
ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4522940
ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3540440
ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4175203
ethyl 4-oxo-5-[(2-phenoxyacetyl)amino]-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 4181907
ethyl 3-(3,4-dimethylphenyl)-5-[[2-(2-methoxyphenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819441
ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819031
ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819415
ethyl 3-(4-chlorophenyl)-5-[[(2S)-2-chloropropanoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 41043691
ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 121030753) is ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)COc3ccc(Cl)cc3Cl)scc12.
What is the InChIKey of ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is RYGOXVLZCVQPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrCl2N3O5S/c1-2-33-23(32)20-15-11-35-21(27-18(30)10-34-17-8-5-13(25)9-16(17)26)19(15)22(31)29(28-20)14-6-3-12(24)4-7-14/h3-9,11H,2,10H2,1H3,(H,27,30).
What are the key properties of ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 597.27 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).