N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide

C13H11BrN2OS2 — CID 107964035

IUPACN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide
SMILESNCC#Cc1csc(CNC(=O)c2csc(Br)c2)c1
InChIInChI=1S/C13H11BrN2OS2/c14-12-5-10(8-19-12)13(17)16-6-11-4-9(7-18-11)2-1-3-15/h4-5,7-8H,3,6,15H2,(H,16,17)
InChIKeyVDHYWTTVXVQQDE-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.81
Rot. Bonds3

About N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide (PubChem CID 107964035) has the molecular formula C13H11BrN2OS2 and a molecular weight of 355.28 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide
PubChem CID107964035
Molecular FormulaC13H11BrN2OS2
Molecular Weight355.28 g/mol
Exact Mass353.95
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide
SMILESNCC#Cc1csc(CNC(=O)c2csc(Br)c2)c1
InChIInChI=1S/C13H11BrN2OS2/c14-12-5-10(8-19-12)13(17)16-6-11-4-9(7-18-11)2-1-3-15/h4-5,7-8H,3,6,15H2,(H,16,17)
InChIKeyVDHYWTTVXVQQDE-UHFFFAOYSA-N
XLogP2.81
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide
CID 102922476
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide
CID 107963980
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methoxythiophene-2-carboxamide
CID 81119598
3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea
CID 79161491
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66475803
3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60821661
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-methoxythiophene-2-carboxamide
CID 81119702
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide
CID 79161253
2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963926
2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963929
5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963936
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-5-bromothiophene-3-carboxamide
CID 107964055

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide (CID 107964035) is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide is NCC#Cc1csc(CNC(=O)c2csc(Br)c2)c1.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide?
The InChIKey is VDHYWTTVXVQQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS2/c14-12-5-10(8-19-12)13(17)16-6-11-4-9(7-18-11)2-1-3-15/h4-5,7-8H,3,6,15H2,(H,16,17).
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide?
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide has a molecular weight of 355.28 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide is sourced from PubChem (CID 107964035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).