[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate

C18H18N2O5S — CID 3459051

IUPAC[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2cccs2)cc1
InChIInChI=1S/C18H18N2O5S/c1-12-4-6-13(7-5-12)14(21)8-9-17(23)25-11-16(22)19-20-18(24)15-3-2-10-26-15/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H,20,24)
InChIKeySFGGABJIJACRJI-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.02
Rot. Bonds7

About [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 3459051) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID3459051
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2cccs2)cc1
InChIInChI=1S/C18H18N2O5S/c1-12-4-6-13(7-5-12)14(21)8-9-17(23)25-11-16(22)19-20-18(24)15-3-2-10-26-15/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H,20,24)
InChIKeySFGGABJIJACRJI-UHFFFAOYSA-N
XLogP2.02
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4544969
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2494313
[2-Oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2097143
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2097787
[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2098224
[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 3936798
[2-Oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4263780
[2-Oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(trifluoromethyl)benzoate
CID 4559758
[2-Oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-(4-fluorophenyl)acetate
CID 5027801
[2-[2-(4-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5224129
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550015
[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583460

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate (CID 3459051) is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2cccs2)cc1.
What is the InChIKey of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is SFGGABJIJACRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-12-4-6-13(7-5-12)14(21)8-9-17(23)25-11-16(22)19-20-18(24)15-3-2-10-26-15/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H,20,24).
What are the key properties of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate?
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 374.42 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 3459051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).