N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide

C12H16BrNO2S — CID 114758221

IUPACN-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide
SMILESCOc1ccsc1C(=O)NCC1(CCBr)CC1
InChIInChI=1S/C12H16BrNO2S/c1-16-9-2-7-17-10(9)11(15)14-8-12(3-4-12)5-6-13/h2,7H,3-6,8H2,1H3,(H,14,15)
InChIKeyKOAJYIKJQPLSPE-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.05
Rot. Bonds6

About N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide

N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide (PubChem CID 114758221) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide
PubChem CID114758221
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide
SMILESCOc1ccsc1C(=O)NCC1(CCBr)CC1
InChIInChI=1S/C12H16BrNO2S/c1-16-9-2-7-17-10(9)11(15)14-8-12(3-4-12)5-6-13/h2,7H,3-6,8H2,1H3,(H,14,15)
InChIKeyKOAJYIKJQPLSPE-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.05
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-(bromomethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide
CID 115456415
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methoxythiophene-2-carboxamide
CID 112699709
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-hydroxy-4-methoxybenzamide
CID 114758224
N-(2-chloro-3-ethylpentyl)-3-methoxythiophene-2-carboxamide
CID 114168687
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methoxythiophene-2-carboxamide
CID 107867966
N-[1-(hydroxymethyl)cyclohexyl]-3-methoxythiophene-2-carboxamide
CID 81122084
N-[5-(diethylamino)pentyl]-3-methoxythiophene-2-carboxamide
CID 110445941
methyl 2-hydroxy-3-[(3-methoxythiophene-2-carbonyl)amino]propanoate
CID 113344178
2-hydroxy-3-[(3-methoxythiophene-2-carbonyl)amino]propanoic acid
CID 81127121
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2,6-dimethoxybenzamide
CID 114758076
N-(3-chloro-2,2-dimethylpropyl)-3-methoxythiophene-2-carboxamide
CID 115364635
N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide
CID 106253944

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide?
The IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide (CID 114758221) is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide?
The canonical SMILES for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide is COc1ccsc1C(=O)NCC1(CCBr)CC1.
What is the InChIKey of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide?
The InChIKey is KOAJYIKJQPLSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-16-9-2-7-17-10(9)11(15)14-8-12(3-4-12)5-6-13/h2,7H,3-6,8H2,1H3,(H,14,15).
What are the key properties of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide?
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide has a molecular weight of 318.24 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide is sourced from PubChem (CID 114758221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).