2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide

C15H11Br2NO2S — CID 107963897

IUPAC2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1cccc(C#CCO)c1)c1cc(Br)sc1Br
InChIInChI=1S/C15H11Br2NO2S/c16-13-8-12(14(17)21-13)15(20)18-9-11-4-1-3-10(7-11)5-2-6-19/h1,3-4,7-8,19H,6,9H2,(H,18,20)
InChIKeyVQVFQPRGQVBIAS-UHFFFAOYSA-N
MW429.13 g/mol
LogP3.55
Rot. Bonds3

About 2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide

2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide (PubChem CID 107963897) has the molecular formula C15H11Br2NO2S and a molecular weight of 429.13 g/mol. Its IUPAC name is 2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide
PubChem CID107963897
Molecular FormulaC15H11Br2NO2S
Molecular Weight429.13 g/mol
Exact Mass426.89
IUPAC Name2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1cccc(C#CCO)c1)c1cc(Br)sc1Br
InChIInChI=1S/C15H11Br2NO2S/c16-13-8-12(14(17)21-13)15(20)18-9-11-4-1-3-10(7-11)5-2-6-19/h1,3-4,7-8,19H,6,9H2,(H,18,20)
InChIKeyVQVFQPRGQVBIAS-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.13
LogP ≤ 53.55
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

2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963926
N-benzyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60817211
2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963929
2,5-dibromo-N-[(3-chloro-4-fluorophenyl)methyl]thiophene-3-carboxamide
CID 113237311
2-(3-hydroxyprop-1-ynyl)-N-[(3-methylphenyl)methyl]benzamide
CID 60903217
2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide
CID 107965172
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520929
N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide
CID 103806244
2-chloro-N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]furan-3-carboxamide
CID 106688717
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-propoxyacetamide
CID 107940359
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 106042063
2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 107963837

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide (CID 107963897) is 2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide is O=C(NCc1cccc(C#CCO)c1)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide?
The InChIKey is VQVFQPRGQVBIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO2S/c16-13-8-12(14(17)21-13)15(20)18-9-11-4-1-3-10(7-11)5-2-6-19/h1,3-4,7-8,19H,6,9H2,(H,18,20).
What are the key properties of 2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide?
2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide has a molecular weight of 429.13 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 107963897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).