ethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate

C19H14Cl2N2O3S — CID 2745049

IUPACethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)cc(Sc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H14Cl2N2O3S/c1-2-26-19(25)17-18(24)16(27-15-8-6-12(20)7-9-15)11-23(22-17)14-5-3-4-13(21)10-14/h3-11H,2H2,1H3
InChIKeyYIMLIXJDFKTWEC-UHFFFAOYSA-N
MW421.31 g/mol
LogP4.87
Rot. Bonds5

About ethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate

ethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate (PubChem CID 2745049) has the molecular formula C19H14Cl2N2O3S and a molecular weight of 421.31 g/mol. Its IUPAC name is ethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate
PubChem CID2745049
Molecular FormulaC19H14Cl2N2O3S
Molecular Weight421.31 g/mol
Exact Mass420.01
IUPAC Nameethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)cc(Sc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H14Cl2N2O3S/c1-2-26-19(25)17-18(24)16(27-15-8-6-12(20)7-9-15)11-23(22-17)14-5-3-4-13(21)10-14/h3-11H,2H2,1H3
InChIKeyYIMLIXJDFKTWEC-UHFFFAOYSA-N
XLogP4.87
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 1-(3-chlorophenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxylate
CID 1481307
Ethyl 1-(5-chloro-2-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 63951224
Ethyl 1-(3-chloro-4-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 63951420
Ethyl 1-(3-chloro-2-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 63952013
Ethyl 1-(3-chloro-5-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 107370761
Ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate
CID 2745048
Ethyl 1-(3-chlorophenyl)-4-oxopyridazine-3-carboxylate
CID 63951215
Ethyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate
CID 63952612
Methyl 1-(3,5-dichlorophenyl)-4-oxopyridazine-3-carboxylate
CID 63953847

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate (CID 2745049) is ethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)cc(Sc2ccc(Cl)cc2)c1=O.
What is the InChIKey of ethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate?
The InChIKey is YIMLIXJDFKTWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3S/c1-2-26-19(25)17-18(24)16(27-15-8-6-12(20)7-9-15)11-23(22-17)14-5-3-4-13(21)10-14/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate?
ethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate has a molecular weight of 421.31 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 2745049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).