N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide

C16H16N2O5S — CID 43001530

IUPACN-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESO=C(CCC(=O)c1cccs1)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O5S/c19-13(15-2-1-9-24-15)7-8-16(21)17-10-14(20)11-3-5-12(6-4-11)18(22)23/h1-6,9,14,20H,7-8,10H2,(H,17,21)
InChIKeyAHLNTWALXACHIA-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.47
Rot. Bonds8

About N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide

N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 43001530) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID43001530
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC NameN-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESO=C(CCC(=O)c1cccs1)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O5S/c19-13(15-2-1-9-24-15)7-8-16(21)17-10-14(20)11-3-5-12(6-4-11)18(22)23/h1-6,9,14,20H,7-8,10H2,(H,17,21)
InChIKeyAHLNTWALXACHIA-UHFFFAOYSA-N
XLogP2.47
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-oxopropyl]benzamide
CID 42908904
N-[(2S)-2-(4-nitrophenyl)propyl]thiophene-2-carboxamide
CID 2211824
N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796357
(3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30784230
(3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30784232
4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43793889
1-(4-nitrophenyl)-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethanol
CID 115345078
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 31617606
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(5-phenylfuran-2-yl)propanamide
CID 18127068
N-[2-(diethylamino)-2-phenylethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 18167087
2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone
CID 64640924
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]pyridine-4-carboxamide
CID 43004373

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide (CID 43001530) is N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide is O=C(CCC(=O)c1cccs1)NCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is AHLNTWALXACHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c19-13(15-2-1-9-24-15)7-8-16(21)17-10-14(20)11-3-5-12(6-4-11)18(22)23/h1-6,9,14,20H,7-8,10H2,(H,17,21).
What are the key properties of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide?
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 348.38 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 43001530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).