ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C25H23N3O5S — CID 16819096

IUPACethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2c(NC(=O)c3cc(C)cc(C)c3)scc12
InChIInChI=1S/C25H23N3O5S/c1-5-33-25(31)21-19-13-34-23(26-22(29)16-10-14(2)9-15(3)11-16)20(19)24(30)28(27-21)17-7-6-8-18(12-17)32-4/h6-13H,5H2,1-4H3,(H,26,29)
InChIKeyHKEDXOQREBVEQZ-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.50
Rot. Bonds6

About ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819096) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16819096
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Nameethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2c(NC(=O)c3cc(C)cc(C)c3)scc12
InChIInChI=1S/C25H23N3O5S/c1-5-33-25(31)21-19-13-34-23(26-22(29)16-10-14(2)9-15(3)11-16)20(19)24(30)28(27-21)17-7-6-8-18(12-17)32-4/h6-13H,5H2,1-4H3,(H,26,29)
InChIKeyHKEDXOQREBVEQZ-UHFFFAOYSA-N
XLogP4.50
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 3-(3-methoxyphenyl)-5-[(3-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819094
ethyl 5-acetamido-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502080
ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502087
ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819104
ethyl 5-[(3,5-dimethoxybenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3648273
ethyl 5-(2-ethylbutanoylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819076
ethyl 5-[(2-chlorobenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819116
ethyl 3-(4-fluorophenyl)-5-[(3-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4612260
ethyl 5-[(3,5-dimethylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 44893065
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 5-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4570314
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819168

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16819096) is ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2c(NC(=O)c3cc(C)cc(C)c3)scc12.
What is the InChIKey of ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is HKEDXOQREBVEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-5-33-25(31)21-19-13-34-23(26-22(29)16-10-14(2)9-15(3)11-16)20(19)24(30)28(27-21)17-7-6-8-18(12-17)32-4/h6-13H,5H2,1-4H3,(H,26,29).
What are the key properties of ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).