[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate

C17H17N3O5S — CID 4784326

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C17H17N3O5S/c21-15(12-25-17(22)14-6-7-16(26-14)20(23)24)19-10-8-18(9-11-19)13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeyVYIVSXXVYHASDN-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.16
Rot. Bonds5

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 4784326) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID4784326
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C17H17N3O5S/c21-15(12-25-17(22)14-6-7-16(26-14)20(23)24)19-10-8-18(9-11-19)13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeyVYIVSXXVYHASDN-UHFFFAOYSA-N
XLogP2.16
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4845688
[2-(2-Nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 5202071
(2-Anilino-2-oxoethyl) 5-nitrothiophene-2-carboxylate
CID 2401195
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
[1-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 3254086
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methylthiophene-2-carboxylate
CID 2121446
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate
CID 2403219
[2-(N-methylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2432569
[4-(2-Methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 2536948
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate
CID 8631185
2-[(2-Methylbutan-2-yl)(3-nitrobenzyl)amino]-2-oxoethyl 5-nitrothiophene-2-carboxylate
CID 53318553
2-[(2-Methylbutan-2-yl)(4-nitrobenzyl)amino]-2-oxoethyl 5-nitrothiophene-2-carboxylate
CID 53325353

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate (CID 4784326) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is VYIVSXXVYHASDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c21-15(12-25-17(22)14-6-7-16(26-14)20(23)24)19-10-8-18(9-11-19)13-4-2-1-3-5-13/h1-7H,8-12H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 375.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 4784326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).