[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C17H15N3O4S — CID 7789692

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NCc1cccs1
InChIInChI=1S/C17H15N3O4S/c21-15(18-9-11-4-3-7-25-11)10-24-16(22)8-14-12-5-1-2-6-13(12)17(23)20-19-14/h1-7H,8-10H2,(H,18,21)(H,20,23)
InChIKeyZNWSPIZLBNIUBY-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.39
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7789692) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7789692
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NCc1cccs1
InChIInChI=1S/C17H15N3O4S/c21-15(18-9-11-4-3-7-25-11)10-24-16(22)8-14-12-5-1-2-6-13(12)17(23)20-19-14/h1-7H,8-10H2,(H,18,21)(H,20,23)
InChIKeyZNWSPIZLBNIUBY-UHFFFAOYSA-N
XLogP1.39
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide
CID 18567084
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251322
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251515
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7489324
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251522
2-(4-oxo-3H-phthalazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 171679450
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251491
cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251465
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
(2,6-dichlorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2466498
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251351

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7789692) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is ZNWSPIZLBNIUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c21-15(18-9-11-4-3-7-25-11)10-24-16(22)8-14-12-5-1-2-6-13(12)17(23)20-19-14/h1-7H,8-10H2,(H,18,21)(H,20,23).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 357.39 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7789692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).