N-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide

C12H18BrNO2S — CID 106156390

IUPACN-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NC(CCBr)COC)s1
InChIInChI=1S/C12H18BrNO2S/c1-3-10-4-5-11(17-10)12(15)14-9(6-7-13)8-16-2/h4-5,9H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyMCBXDBZNCSFXCG-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.84
Rot. Bonds7

About N-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide

N-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide (PubChem CID 106156390) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide
PubChem CID106156390
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NC(CCBr)COC)s1
InChIInChI=1S/C12H18BrNO2S/c1-3-10-4-5-11(17-10)12(15)14-9(6-7-13)8-16-2/h4-5,9H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyMCBXDBZNCSFXCG-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-aminobutan-2-yl)-5-ethylthiophene-2-carboxamide
CID 65193940
2-[(5-ethylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82787407
N-[(2R)-1-aminopropan-2-yl]-5-ethylthiophene-2-carboxamide
CID 104873084
N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide
CID 106156393
N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 106156113
N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide
CID 106156481
N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
CID 114151343
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279
N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 106155964
N-(4-bromo-1-methoxybutan-2-yl)-3,4,5-trifluorobenzamide
CID 106156143
2-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43469771
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
CID 106156307

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide (CID 106156390) is N-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide is CCc1ccc(C(=O)NC(CCBr)COC)s1.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide?
The InChIKey is MCBXDBZNCSFXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-3-10-4-5-11(17-10)12(15)14-9(6-7-13)8-16-2/h4-5,9H,3,6-8H2,1-2H3,(H,14,15).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide?
N-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide has a molecular weight of 320.25 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-5-ethylthiophene-2-carboxamide is sourced from PubChem (CID 106156390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).