N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide

C14H11BrN2OS — CID 107963980

IUPACN-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide
SMILESNCC#Cc1ccc(NC(=O)c2csc(Br)c2)cc1
InChIInChI=1S/C14H11BrN2OS/c15-13-8-11(9-19-13)14(18)17-12-5-3-10(4-6-12)2-1-7-16/h3-6,8-9H,7,16H2,(H,17,18)
InChIKeyILPYPJLZOPAKKG-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.07
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide

N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide (PubChem CID 107963980) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide
PubChem CID107963980
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC NameN-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide
SMILESNCC#Cc1ccc(NC(=O)c2csc(Br)c2)cc1
InChIInChI=1S/C14H11BrN2OS/c15-13-8-11(9-19-13)14(18)17-12-5-3-10(4-6-12)2-1-7-16/h3-6,8-9H,7,16H2,(H,17,18)
InChIKeyILPYPJLZOPAKKG-UHFFFAOYSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide
CID 107964055
5-bromo-N-(4-chlorophenyl)thiophene-3-carboxamide
CID 43424533
5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide
CID 107966029
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide
CID 107964035
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide
CID 107961757
N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methoxybenzamide
CID 60803244
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
CID 79214098
5-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]thiophene-3-carboxamide
CID 37436093
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide
CID 63211851
5-bromo-N-[4-(diethylcarbamoyl)phenyl]thiophene-3-carboxamide
CID 94042730
5-bromo-N-[4-[2-(dimethylamino)ethoxy]phenyl]thiophene-3-carboxamide
CID 60793170
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-methylbenzamide
CID 60803408

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide (CID 107963980) is N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide is NCC#Cc1ccc(NC(=O)c2csc(Br)c2)cc1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide?
The InChIKey is ILPYPJLZOPAKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c15-13-8-11(9-19-13)14(18)17-12-5-3-10(4-6-12)2-1-7-16/h3-6,8-9H,7,16H2,(H,17,18).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide?
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide has a molecular weight of 335.23 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide is sourced from PubChem (CID 107963980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).