[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

C21H21N3O4S — CID 7628214

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)NCCSc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O4S/c1-2-24-20(26)17-11-7-6-10-16(17)19(23-24)21(27)28-14-18(25)22-12-13-29-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,25)
InChIKeyBTYGSNZDFWSPGM-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.48
Rot. Bonds8

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 7628214) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID7628214
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)NCCSc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O4S/c1-2-24-20(26)17-11-7-6-10-16(17)19(23-24)21(27)28-14-18(25)22-12-13-29-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,25)
InChIKeyBTYGSNZDFWSPGM-UHFFFAOYSA-N
XLogP2.48
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167911
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 27956228
3-ethyl-4-oxo-N'-(3-phenylsulfanylpropanoyl)phthalazine-1-carbohydrazide
CID 7979969
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18197054
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190114
[2-(3-methylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270722
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3361667
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7189884
[2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7189889
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 7628214) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCC(=O)NCCSc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is BTYGSNZDFWSPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-2-24-20(26)17-11-7-6-10-16(17)19(23-24)21(27)28-14-18(25)22-12-13-29-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,25).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7628214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).