4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide

C15H12BrClN2OS — CID 81293972

IUPAC4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide
SMILESNCC#Cc1ccc(C(=O)NCc2sccc2Br)cc1Cl
InChIInChI=1S/C15H12BrClN2OS/c16-12-5-7-21-14(12)9-19-15(20)11-4-3-10(2-1-6-18)13(17)8-11/h3-5,7-8H,6,9,18H2,(H,19,20)
InChIKeyZUIGMUHTWLFBQG-UHFFFAOYSA-N
MW383.70 g/mol
LogP3.40
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide

4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide (PubChem CID 81293972) has the molecular formula C15H12BrClN2OS and a molecular weight of 383.70 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide
PubChem CID81293972
Molecular FormulaC15H12BrClN2OS
Molecular Weight383.70 g/mol
Exact Mass381.95
IUPAC Name4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide
SMILESNCC#Cc1ccc(C(=O)NCc2sccc2Br)cc1Cl
InChIInChI=1S/C15H12BrClN2OS/c16-12-5-7-21-14(12)9-19-15(20)11-4-3-10(2-1-6-18)13(17)8-11/h3-5,7-8H,6,9,18H2,(H,19,20)
InChIKeyZUIGMUHTWLFBQG-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide 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

4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383210
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide
CID 107728882
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
N-[(3-bromothiophen-2-yl)methyl]-5,6-dichloropyridine-3-carboxamide
CID 78986029
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81307707
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2,5-dichlorothiophene-3-carboxamide
CID 107964048
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106406839
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 81295846
4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 115521801
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145803
N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide
CID 113434715
N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide
CID 78986104

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide (CID 81293972) is 4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide is NCC#Cc1ccc(C(=O)NCc2sccc2Br)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide?
The InChIKey is ZUIGMUHTWLFBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2OS/c16-12-5-7-21-14(12)9-19-15(20)11-4-3-10(2-1-6-18)13(17)8-11/h3-5,7-8H,6,9,18H2,(H,19,20).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide?
4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide has a molecular weight of 383.70 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide is sourced from PubChem (CID 81293972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).