N-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide

C14H12BrClINOS — CID 103221617

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H12BrClINOS/c1-2-18(8-10-4-6-13(15)20-10)14(19)9-3-5-12(17)11(16)7-9/h3-7H,2,8H2,1H3
InChIKeyCJQXDYZGFFRHFD-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.43
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide

N-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide (PubChem CID 103221617) has the molecular formula C14H12BrClINOS and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide
PubChem CID103221617
Molecular FormulaC14H12BrClINOS
Molecular Weight484.58 g/mol
Exact Mass482.86
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H12BrClINOS/c1-2-18(8-10-4-6-13(15)20-10)14(19)9-3-5-12(17)11(16)7-9/h3-7H,2,8H2,1H3
InChIKeyCJQXDYZGFFRHFD-UHFFFAOYSA-N
XLogP5.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-iodobenzamide
CID 60654918
3,5-dibromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzamide
CID 107980280
4-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzamide
CID 60938086
5-amino-N-[(5-bromothiophen-2-yl)methyl]-2,3-dichloro-N-ethylbenzamide
CID 107184564
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylthiophene-2-carboxamide
CID 60646115
N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-ethylpyridine-2-carboxamide
CID 62233456
2,4-dibromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzamide
CID 107952046
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-fluorobenzamide
CID 60674504
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220863
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-fluorobenzamide
CID 60655011
5-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyridine-2-carboxamide
CID 62954068
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide
CID 26708054

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide (CID 103221617) is N-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide is CCN(Cc1ccc(Br)s1)C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide?
The InChIKey is CJQXDYZGFFRHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClINOS/c1-2-18(8-10-4-6-13(15)20-10)14(19)9-3-5-12(17)11(16)7-9/h3-7H,2,8H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide?
N-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide has a molecular weight of 484.58 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-chloro-N-ethyl-4-iodobenzamide is sourced from PubChem (CID 103221617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).