5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide

C11H12BrNOS — CID 115647089

IUPAC5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide
SMILESC#CCC(CC)NC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H12BrNOS/c1-3-5-8(4-2)13-11(14)9-6-7-10(12)15-9/h1,6-8H,4-5H2,2H3,(H,13,14)
InChIKeyKDWADOZUAQTGJK-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.04
Rot. Bonds4

About 5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide

5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide (PubChem CID 115647089) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is 5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide
PubChem CID115647089
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC Name5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide
SMILESC#CCC(CC)NC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H12BrNOS/c1-3-5-8(4-2)13-11(14)9-6-7-10(12)15-9/h1,6-8H,4-5H2,2H3,(H,13,14)
InChIKeyKDWADOZUAQTGJK-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide
CID 104981493
N-(1-aminobutan-2-yl)-5-bromothiophene-2-carboxamide
CID 65193455
2-amino-N-hex-5-yn-3-ylbenzamide
CID 115976433
6-fluoro-N-hex-5-yn-3-yl-1-benzothiophene-2-carboxamide
CID 115647228
5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)thiophene-2-carboxamide
CID 61247480
3-ethyl-N-hex-5-yn-3-ylthiophene-2-carboxamide
CID 115647216
prop-2-ynyl 5-bromothiophene-2-carboxylate
CID 14126968
6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide
CID 115749088
3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide
CID 103707650
N-hex-5-yn-3-yl-4-methoxythiophene-2-carboxamide
CID 115670893
5-bromo-N-(2-ethylbutyl)thiophene-2-carboxamide
CID 84545370
5-bromo-N-(1-cyanoethyl)thiophene-2-carboxamide
CID 61121832

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide (CID 115647089) is 5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide is C#CCC(CC)NC(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide?
The InChIKey is KDWADOZUAQTGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c1-3-5-8(4-2)13-11(14)9-6-7-10(12)15-9/h1,6-8H,4-5H2,2H3,(H,13,14).
What are the key properties of 5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide?
5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide has a molecular weight of 286.19 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 115647089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).