N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide

C14H13BrClNOS — CID 80662656

IUPACN-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide
SMILESO=C(c1sccc1Cl)N(CCBr)Cc1ccccc1
InChIInChI=1S/C14H13BrClNOS/c15-7-8-17(10-11-4-2-1-3-5-11)14(18)13-12(16)6-9-19-13/h1-6,9H,7-8,10H2
InChIKeyWCAPVRUOGGLXAV-UHFFFAOYSA-N
MW358.69 g/mol
LogP4.44
Rot. Bonds5

About N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide

N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide (PubChem CID 80662656) has the molecular formula C14H13BrClNOS and a molecular weight of 358.69 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide
PubChem CID80662656
Molecular FormulaC14H13BrClNOS
Molecular Weight358.69 g/mol
Exact Mass356.96
IUPAC NameN-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide
SMILESO=C(c1sccc1Cl)N(CCBr)Cc1ccccc1
InChIInChI=1S/C14H13BrClNOS/c15-7-8-17(10-11-4-2-1-3-5-11)14(18)13-12(16)6-9-19-13/h1-6,9H,7-8,10H2
InChIKeyWCAPVRUOGGLXAV-UHFFFAOYSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.69
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 80666056
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CID 80662159
N-benzyl-N-(2-bromoethyl)-4-hydroxybenzamide
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N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
N-benzyl-N-(2-bromoethyl)-5-chloro-2-methylbenzamide
CID 82875926
N-(3-aminopropyl)-N-benzyl-3-bromothiophene-2-carboxamide
CID 107365765
N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide
CID 107705893
N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide
CID 61381743
N-(2-aminoethyl)-N-benzyl-3-ethylthiophene-2-carboxamide
CID 104859488
1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one
CID 114969877
N-(2-aminoethyl)-N-benzyl-3-methoxythiophene-2-carboxamide
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N-benzyl-N-(2-bromoethyl)-2-(3-chlorophenyl)acetamide
CID 80656058

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide (CID 80662656) is N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide is O=C(c1sccc1Cl)N(CCBr)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide?
The InChIKey is WCAPVRUOGGLXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNOS/c15-7-8-17(10-11-4-2-1-3-5-11)14(18)13-12(16)6-9-19-13/h1-6,9H,7-8,10H2.
What are the key properties of N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide?
N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide has a molecular weight of 358.69 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide is sourced from PubChem (CID 80662656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).