[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C21H21N3O4S — CID 7489324

IUPAC[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NCCSCc1ccccc1
InChIInChI=1S/C21H21N3O4S/c25-19(22-10-11-29-14-15-6-2-1-3-7-15)13-28-20(26)12-18-16-8-4-5-9-17(16)21(27)24-23-18/h1-9H,10-14H2,(H,22,25)(H,24,27)
InChIKeyDFIVGABCTXJUMZ-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.06
Rot. Bonds9

About [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7489324) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7489324
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NCCSCc1ccccc1
InChIInChI=1S/C21H21N3O4S/c25-19(22-10-11-29-14-15-6-2-1-3-7-15)13-28-20(26)12-18-16-8-4-5-9-17(16)21(27)24-23-18/h1-9H,10-14H2,(H,22,25)(H,24,27)
InChIKeyDFIVGABCTXJUMZ-UHFFFAOYSA-N
XLogP2.06
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251322
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251515
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789692
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 24548887
2-(4-oxo-3H-phthalazin-1-yl)-N-propylacetamide
CID 17394362
2-(4-oxo-3H-phthalazin-1-yl)-N-phenylmethoxyacetamide
CID 17472409
cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251465
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251522
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789921
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 8832838
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7488750

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7489324) is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NCCSCc1ccccc1.
What is the InChIKey of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is DFIVGABCTXJUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-19(22-10-11-29-14-15-6-2-1-3-7-15)13-28-20(26)12-18-16-8-4-5-9-17(16)21(27)24-23-18/h1-9H,10-14H2,(H,22,25)(H,24,27).
What are the key properties of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 411.48 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7489324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).