N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide

C14H13BrClNOS — CID 106033728

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide
SMILESO=C(NCCc1ccc(Br)s1)c1cccc(CCl)c1
InChIInChI=1S/C14H13BrClNOS/c15-13-5-4-12(19-13)6-7-17-14(18)11-3-1-2-10(8-11)9-16/h1-5,8H,6-7,9H2,(H,17,18)
InChIKeyNALHBVSLQMDTGJ-UHFFFAOYSA-N
MW358.69 g/mol
LogP4.22
Rot. Bonds5

About N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide

N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide (PubChem CID 106033728) has the molecular formula C14H13BrClNOS and a molecular weight of 358.69 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide
PubChem CID106033728
Molecular FormulaC14H13BrClNOS
Molecular Weight358.69 g/mol
Exact Mass356.96
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide
SMILESO=C(NCCc1ccc(Br)s1)c1cccc(CCl)c1
InChIInChI=1S/C14H13BrClNOS/c15-13-5-4-12(19-13)6-7-17-14(18)11-3-1-2-10(8-11)9-16/h1-5,8H,6-7,9H2,(H,17,18)
InChIKeyNALHBVSLQMDTGJ-UHFFFAOYSA-N
XLogP4.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.69
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide
CID 54900304
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(chloromethyl)benzamide
CID 114138984
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 113228249
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 106042063
4-bromo-N-[2-(5-bromothiophen-2-yl)ethyl]-3-hydroxybenzamide
CID 103872156
N-[2-(5-bromothiophen-2-yl)ethyl]furan-2-carboxamide
CID 18154853
3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62314649
4-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 103790295
N-(5-amino-5-oxopentyl)-3-(chloromethyl)benzamide
CID 106234962
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(dimethylamino)benzamide
CID 26082273
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(ethylamino)benzamide
CID 106050450
N-[2-(5-bromothiophen-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 105055798

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide (CID 106033728) is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide is O=C(NCCc1ccc(Br)s1)c1cccc(CCl)c1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide?
The InChIKey is NALHBVSLQMDTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNOS/c15-13-5-4-12(19-13)6-7-17-14(18)11-3-1-2-10(8-11)9-16/h1-5,8H,6-7,9H2,(H,17,18).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide has a molecular weight of 358.69 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide is sourced from PubChem (CID 106033728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).