[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C19H18N4O5S — CID 3285548

IUPAC[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)NNC(=O)c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C19H18N4O5S/c1-11(2)23-18(26)13-7-4-3-6-12(13)16(22-23)19(27)28-10-15(24)20-21-17(25)14-8-5-9-29-14/h3-9,11H,10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyUYRHBWKJTHENCE-UHFFFAOYSA-N
MW414.44 g/mol
LogP1.66
Rot. Bonds5

About [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 3285548) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID3285548
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)NNC(=O)c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C19H18N4O5S/c1-11(2)23-18(26)13-7-4-3-6-12(13)16(22-23)19(27)28-10-15(24)20-21-17(25)14-8-5-9-29-14/h3-9,11H,10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyUYRHBWKJTHENCE-UHFFFAOYSA-N
XLogP1.66
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55357347
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3634669
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55384607
[2-(4-hydroxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46648248
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534802
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795320
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3954046
[2-(furan-2-carbonylamino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55459122
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325445
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534747
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325149

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 3285548) is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)OCC(=O)NNC(=O)c2cccs2)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is UYRHBWKJTHENCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-11(2)23-18(26)13-7-4-3-6-12(13)16(22-23)19(27)28-10-15(24)20-21-17(25)14-8-5-9-29-14/h3-9,11H,10H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 3285548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).