N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide

C14H12Br2ClNOS — CID 80538131

IUPACN-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide
SMILESO=C(c1cc(Br)c(Br)s1)N(CCCl)Cc1ccccc1
InChIInChI=1S/C14H12Br2ClNOS/c15-11-8-12(20-13(11)16)14(19)18(7-6-17)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyPEUPTIDNODYXAZ-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.15
Rot. Bonds5

About N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide

N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide (PubChem CID 80538131) has the molecular formula C14H12Br2ClNOS and a molecular weight of 437.58 g/mol. Its IUPAC name is N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide
PubChem CID80538131
Molecular FormulaC14H12Br2ClNOS
Molecular Weight437.58 g/mol
Exact Mass434.87
IUPAC NameN-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide
SMILESO=C(c1cc(Br)c(Br)s1)N(CCCl)Cc1ccccc1
InChIInChI=1S/C14H12Br2ClNOS/c15-11-8-12(20-13(11)16)14(19)18(7-6-17)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyPEUPTIDNODYXAZ-UHFFFAOYSA-N
XLogP5.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.15
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-(2-aminoethyl)-N-benzyl-4,5-dibromothiophene-2-carboxamide
CID 104859435
4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide
CID 78909790
N-benzyl-2,5-dibromo-N-(2-chloroethyl)benzamide
CID 114375585
N-benzyl-3-bromo-4-chloro-N-(2-chloroethyl)benzamide
CID 107993542
N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide
CID 107965830
N-benzyl-5-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 65309508
N-benzyl-5-chloro-N-(2-chloroethyl)furan-2-carboxamide
CID 106689849
4,5-dibromo-N-ethyl-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 112725701
N-benzyl-N-(2-chloroethyl)-2-methylpyridine-4-carboxamide
CID 106754137
4,5-dibromo-N-[(2-bromophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 78906851
4,5-dibromo-N-[(4-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47180850
N-benzyl-2-chloro-N-(2-chloroethyl)-4-fluorobenzamide
CID 63390884

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide?
The IUPAC name of N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide (CID 80538131) is N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide is O=C(c1cc(Br)c(Br)s1)N(CCCl)Cc1ccccc1.
What is the InChIKey of N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide?
The InChIKey is PEUPTIDNODYXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2ClNOS/c15-11-8-12(20-13(11)16)14(19)18(7-6-17)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2.
What are the key properties of N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide?
N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 80538131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).