2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid

C25H27N3O4S — CID 108777947

IUPAC2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCOC(=O)c1c(NC(CCSCC)C(=O)O)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H27N3O4S/c1-3-32-25(31)21-20(17-11-7-5-8-12-17)22(18-13-9-6-10-14-18)27-28-23(21)26-19(24(29)30)15-16-33-4-2/h5-14,19H,3-4,15-16H2,1-2H3,(H,26,28)(H,29,30)
InChIKeySZSBMAIWKAAVKD-UHFFFAOYSA-N
MW465.58 g/mol
LogP5.00
Rot. Bonds11

About 2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid

2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid (PubChem CID 108777947) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid
PubChem CID108777947
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCOC(=O)c1c(NC(CCSCC)C(=O)O)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H27N3O4S/c1-3-32-25(31)21-20(17-11-7-5-8-12-17)22(18-13-9-6-10-14-18)27-28-23(21)26-19(24(29)30)15-16-33-4-2/h5-14,19H,3-4,15-16H2,1-2H3,(H,26,28)(H,29,30)
InChIKeySZSBMAIWKAAVKD-UHFFFAOYSA-N
XLogP5.00
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid 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 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
CID 23767913
2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid
CID 108777993
ethyl 3-[(4-cyano-1-methylpyrazol-5-yl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 108775301
ethyl 3-[(2,6-difluorophenyl)methylsulfanyl]-5,6-diphenylpyridazine-4-carboxylate
CID 166611280
ethyl 3-(4-ethylpiperazin-1-yl)-5,6-diphenylpyridazine-4-carboxylate
CID 23907149
ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 23994393
4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780
ethyl 5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carboxylate
CID 1241263
ethyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731874
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
4-ethylsulfanyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoic acid
CID 108744572

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid (CID 108777947) is 2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid is CCOC(=O)c1c(NC(CCSCC)C(=O)O)nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid?
The InChIKey is SZSBMAIWKAAVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-3-32-25(31)21-20(17-11-7-5-8-12-17)22(18-13-9-6-10-14-18)27-28-23(21)26-19(24(29)30)15-16-33-4-2/h5-14,19H,3-4,15-16H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid?
2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 465.58 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 108777947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).