N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide

C13H20ClNO2S — CID 106253944

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)c1sccc1OC
InChIInChI=1S/C13H20ClNO2S/c1-4-13(5-2,8-14)9-15-12(16)11-10(17-3)6-7-18-11/h6-7H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyKCYQEMPUUUXXMY-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.53
Rot. Bonds7

About N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide

N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide (PubChem CID 106253944) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide
PubChem CID106253944
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)c1sccc1OC
InChIInChI=1S/C13H20ClNO2S/c1-4-13(5-2,8-14)9-15-12(16)11-10(17-3)6-7-18-11/h6-7H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyKCYQEMPUUUXXMY-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.53
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-(3-chloro-2,2-dimethylpropyl)-3-methoxythiophene-2-carboxamide
CID 115364635
3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide
CID 106254396
N-(1-chloro-2-methylbutan-2-yl)-3-methoxythiophene-2-carboxamide
CID 114303689
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methoxythiophene-2-carboxamide
CID 107867966
N-(2-chloro-3-ethylpentyl)-3-methoxythiophene-2-carboxamide
CID 114168687
N-(2-hydroxy-2,5-dimethylhexyl)-3-methoxythiophene-2-carboxamide
CID 111485302
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-methoxythiophene-2-carboxamide
CID 111335366
N-carbamoyl-3-methoxythiophene-2-carboxamide
CID 81128193
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-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide
CID 81122517
N-[2-(4-chlorophenyl)propan-2-yl]-3-methoxythiophene-2-carboxamide
CID 110445987

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide (CID 106253944) is N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide is CCC(CC)(CCl)CNC(=O)c1sccc1OC.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide?
The InChIKey is KCYQEMPUUUXXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-4-13(5-2,8-14)9-15-12(16)11-10(17-3)6-7-18-11/h6-7H,4-5,8-9H2,1-3H3,(H,15,16).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide?
N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide has a molecular weight of 289.83 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide is sourced from PubChem (CID 106253944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).