ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate

C28H28ClN3O5S — CID 121030721

IUPACethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)scc12
InChIInChI=1S/C28H28ClN3O5S/c1-6-36-26(34)23-21-15-38-24(30-27(35)28(4,5)37-20-13-9-18(29)10-14-20)22(21)25(33)32(31-23)19-11-7-17(8-12-19)16(2)3/h7-16H,6H2,1-5H3,(H,30,35)
InChIKeyIQMXYPSCUPFSRA-UHFFFAOYSA-N
MW554.07 g/mol
LogP6.20
Rot. Bonds8

About ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030721) has the molecular formula C28H28ClN3O5S and a molecular weight of 554.07 g/mol. Its IUPAC name is ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121030721
Molecular FormulaC28H28ClN3O5S
Molecular Weight554.07 g/mol
Exact Mass553.14
IUPAC Nameethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)scc12
InChIInChI=1S/C28H28ClN3O5S/c1-6-36-26(34)23-21-15-38-24(30-27(35)28(4,5)37-20-13-9-18(29)10-14-20)22(21)25(33)32(31-23)19-11-7-17(8-12-19)16(2)3/h7-16H,6H2,1-5H3,(H,30,35)
InChIKeyIQMXYPSCUPFSRA-UHFFFAOYSA-N
XLogP6.20
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[(2-chloroacetyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818544
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
ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818546
ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16812343
ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 121030939
ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4175203
ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3540440
ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818539
ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4522940
ethyl 5-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4570314
ethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 44893093

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (CID 121030721) is ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)scc12.
What is the InChIKey of ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is IQMXYPSCUPFSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5S/c1-6-36-26(34)23-21-15-38-24(30-27(35)28(4,5)37-20-13-9-18(29)10-14-20)22(21)25(33)32(31-23)19-11-7-17(8-12-19)16(2)3/h7-16H,6H2,1-5H3,(H,30,35).
What are the key properties of ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 554.07 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).