2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide

C22H23N3O3S — CID 121033580

IUPAC2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
SMILESCCSc1ccccc1C(=O)NCCn1nc(-c2ccc(OC)cc2)ccc1=O
InChIInChI=1S/C22H23N3O3S/c1-3-29-20-7-5-4-6-18(20)22(27)23-14-15-25-21(26)13-12-19(24-25)16-8-10-17(28-2)11-9-16/h4-13H,3,14-15H2,1-2H3,(H,23,27)
InChIKeyAMDBCWWGVMSCIO-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.46
Rot. Bonds8

About 2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide

2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide (PubChem CID 121033580) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
PubChem CID121033580
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
SMILESCCSc1ccccc1C(=O)NCCn1nc(-c2ccc(OC)cc2)ccc1=O
InChIInChI=1S/C22H23N3O3S/c1-3-29-20-7-5-4-6-18(20)22(27)23-14-15-25-21(26)13-12-19(24-25)16-8-10-17(28-2)11-9-16/h4-13H,3,14-15H2,1-2H3,(H,23,27)
InChIKeyAMDBCWWGVMSCIO-UHFFFAOYSA-N
XLogP3.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide
CID 121033526
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-oxochromene-3-carboxamide
CID 16820327
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-fluorobenzamide
CID 41241135
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide
CID 41241252
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-methoxybenzamide
CID 41241118
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050358
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide
CID 121033610
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 18569648
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-methylthiadiazole-5-carboxamide
CID 121033663
2-bromo-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-5-methoxybenzamide
CID 121033399
2-(4-fluorophenyl)-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 18569662
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]propanamide
CID 41240937

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide?
The IUPAC name of 2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide (CID 121033580) is 2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide?
The canonical SMILES for 2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide is CCSc1ccccc1C(=O)NCCn1nc(-c2ccc(OC)cc2)ccc1=O.
What is the InChIKey of 2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide?
The InChIKey is AMDBCWWGVMSCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-3-29-20-7-5-4-6-18(20)22(27)23-14-15-25-21(26)13-12-19(24-25)16-8-10-17(28-2)11-9-16/h4-13H,3,14-15H2,1-2H3,(H,23,27).
What are the key properties of 2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide?
2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide has a molecular weight of 409.51 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 121033580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).