N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide

C14H13BrClNOS — CID 107965830

IUPACN-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide
SMILESO=C(c1csc(Br)c1)N(CCCl)Cc1ccccc1
InChIInChI=1S/C14H13BrClNOS/c15-13-8-12(10-19-13)14(18)17(7-6-16)9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2
InChIKeyMEGHZJWXTAYVRO-UHFFFAOYSA-N
MW358.69 g/mol
LogP4.39
Rot. Bonds5

About N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide

N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide (PubChem CID 107965830) has the molecular formula C14H13BrClNOS and a molecular weight of 358.69 g/mol. Its IUPAC name is N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide
PubChem CID107965830
Molecular FormulaC14H13BrClNOS
Molecular Weight358.69 g/mol
Exact Mass356.96
IUPAC NameN-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide
SMILESO=C(c1csc(Br)c1)N(CCCl)Cc1ccccc1
InChIInChI=1S/C14H13BrClNOS/c15-13-8-12(10-19-13)14(18)17(7-6-16)9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2
InChIKeyMEGHZJWXTAYVRO-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
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

N-benzyl-3-bromo-4-chloro-N-(2-chloroethyl)benzamide
CID 107993542
N-benzyl-2,5-dibromo-N-(2-chloroethyl)benzamide
CID 114375585
N-benzyl-5-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 65309508
N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide
CID 80538131
N-(2-aminoethyl)-N-benzyl-5-iodothiophene-3-carboxamide
CID 104859489
N-benzyl-5-chloro-N-(2-chloroethyl)furan-2-carboxamide
CID 106689849
N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide
CID 106754137
N-benzyl-2-chloro-N-(2-chloroethyl)-4-fluorobenzamide
CID 63390884
N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide
CID 65216361
N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide
CID 107677531
N-benzyl-3,5-dibromo-N-propylbenzamide
CID 107980144
N-benzyl-N-(2-chloroethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 63390843

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide?
The IUPAC name of N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide (CID 107965830) is N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide?
The canonical SMILES for N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide is O=C(c1csc(Br)c1)N(CCCl)Cc1ccccc1.
What is the InChIKey of N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide?
The InChIKey is MEGHZJWXTAYVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNOS/c15-13-8-12(10-19-13)14(18)17(7-6-16)9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2.
What are the key properties of N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide?
N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide has a molecular weight of 358.69 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide is sourced from PubChem (CID 107965830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).