methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate

C14H13ClN2O3S — CID 9311577

IUPACmethyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C14H13ClN2O3S/c1-20-12(18)7-8-21-11-9-16-17(14(19)13(11)15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyNUXUKSNXKNZPRS-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.54
Rot. Bonds5

About methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate

methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate (PubChem CID 9311577) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate
PubChem CID9311577
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Namemethyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C14H13ClN2O3S/c1-20-12(18)7-8-21-11-9-16-17(14(19)13(11)15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyNUXUKSNXKNZPRS-UHFFFAOYSA-N
XLogP2.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[(2-methylphenyl)methylsulfanyl]-2-phenylpyridazin-3-one
CID 9195555
ethyl 2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetate
CID 15152626
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetamide
CID 8567196
4-chloro-2-phenyl-5-(1-phenyltetrazol-5-yl)sulfanylpyridazin-3-one
CID 9212270
4-chloro-5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-phenylpyridazin-3-one
CID 133434585
4-chloro-5-(2-methylhydrazinyl)-2-phenylpyridazin-3-one
CID 24998005
4-chloro-5-[(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 6382777
(2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile
CID 2384934
methyl 4-(2-chlorophenyl)sulfanylbutanoate
CID 43378296
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 9195713
3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 105062859
4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one
CID 133332334

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate (CID 9311577) is methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate is COC(=O)CCSc1cnn(-c2ccccc2)c(=O)c1Cl.
What is the InChIKey of methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate?
The InChIKey is NUXUKSNXKNZPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-20-12(18)7-8-21-11-9-16-17(14(19)13(11)15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate?
methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate has a molecular weight of 324.79 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 9311577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).