ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate

C26H25N3O6S — CID 16819104

IUPACethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2c(NC(=O)c3ccc(OC(C)C)cc3)scc12
InChIInChI=1S/C26H25N3O6S/c1-5-34-26(32)22-20-14-36-24(27-23(30)16-9-11-18(12-10-16)35-15(2)3)21(20)25(31)29(28-22)17-7-6-8-19(13-17)33-4/h6-15H,5H2,1-4H3,(H,27,30)
InChIKeyLZSCLEAYWTWBJP-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.67
Rot. Bonds8

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

ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819104) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16819104
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Nameethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2c(NC(=O)c3ccc(OC(C)C)cc3)scc12
InChIInChI=1S/C26H25N3O6S/c1-5-34-26(32)22-20-14-36-24(27-23(30)16-9-11-18(12-10-16)35-15(2)3)21(20)25(31)29(28-22)17-7-6-8-19(13-17)33-4/h6-15H,5H2,1-4H3,(H,27,30)
InChIKeyLZSCLEAYWTWBJP-UHFFFAOYSA-N
XLogP4.67
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819096
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 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 5-[(3,5-dimethoxybenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3648273
ethyl 3-(4-fluorophenyl)-5-[(3-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4612260
ethyl 3-(3-methoxyphenyl)-4-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819158
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 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819187

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 16819104) is ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2c(NC(=O)c3ccc(OC(C)C)cc3)scc12.
What is the InChIKey of ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is LZSCLEAYWTWBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-5-34-26(32)22-20-14-36-24(27-23(30)16-9-11-18(12-10-16)35-15(2)3)21(20)25(31)29(28-22)17-7-6-8-19(13-17)33-4/h6-15H,5H2,1-4H3,(H,27,30).
What are the key properties of ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).