N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide

C11H16BrNO2S — CID 112728063

IUPACN-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide
SMILESCCOCCCC(=O)NCc1ccc(Br)s1
InChIInChI=1S/C11H16BrNO2S/c1-2-15-7-3-4-11(14)13-8-9-5-6-10(12)16-9/h5-6H,2-4,7-8H2,1H3,(H,13,14)
InChIKeyYAAUQEZPAYGPKA-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.94
Rot. Bonds7

About N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide

N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide (PubChem CID 112728063) has the molecular formula C11H16BrNO2S and a molecular weight of 306.22 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide
PubChem CID112728063
Molecular FormulaC11H16BrNO2S
Molecular Weight306.22 g/mol
Exact Mass305.01
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide
SMILESCCOCCCC(=O)NCc1ccc(Br)s1
InChIInChI=1S/C11H16BrNO2S/c1-2-15-7-3-4-11(14)13-8-9-5-6-10(12)16-9/h5-6H,2-4,7-8H2,1H3,(H,13,14)
InChIKeyYAAUQEZPAYGPKA-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]pentanamide
CID 60738185
5-[(5-bromothiophen-2-yl)methylamino]-5-oxopentanoic acid
CID 61011624
N-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentanamide
CID 79210221
5-amino-N-[(5-bromothiophen-2-yl)methyl]hexanamide
CID 82852008
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 115579082
ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate
CID 115138552
tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
CID 55590483
N-[(5-bromothiophen-2-yl)methyl]-3-(2-ethoxyphenyl)propanamide
CID 32776552
N-[(5-bromothiophen-2-yl)methyl]-4-thiophen-2-ylbutanamide
CID 32774203
2-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethoxy]acetic acid
CID 61328653
N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide
CID 112728062
2-amino-N-[(5-bromothiophen-2-yl)methyl]acetamide;hydrochloride
CID 119292889

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide (CID 112728063) is N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide is CCOCCCC(=O)NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide?
The InChIKey is YAAUQEZPAYGPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-2-15-7-3-4-11(14)13-8-9-5-6-10(12)16-9/h5-6H,2-4,7-8H2,1H3,(H,13,14).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide?
N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide has a molecular weight of 306.22 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide is sourced from PubChem (CID 112728063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).