5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide

C13H8BrNOS — CID 39677708

IUPAC5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide
SMILESC#Cc1cccc(NC(=O)c2csc(Br)c2)c1
InChIInChI=1S/C13H8BrNOS/c1-2-9-4-3-5-11(6-9)15-13(16)10-7-12(14)17-8-10/h1,3-8H,(H,15,16)
InChIKeyMULMAEFFKAVVOJ-UHFFFAOYSA-N
MW306.18 g/mol
LogP3.74
Rot. Bonds2

About 5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide

5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide (PubChem CID 39677708) has the molecular formula C13H8BrNOS and a molecular weight of 306.18 g/mol. Its IUPAC name is 5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide
PubChem CID39677708
Molecular FormulaC13H8BrNOS
Molecular Weight306.18 g/mol
Exact Mass304.95
IUPAC Name5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide
SMILESC#Cc1cccc(NC(=O)c2csc(Br)c2)c1
InChIInChI=1S/C13H8BrNOS/c1-2-9-4-3-5-11(6-9)15-13(16)10-7-12(14)17-8-10/h1,3-8H,(H,15,16)
InChIKeyMULMAEFFKAVVOJ-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 53.74
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

1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
5-bromo-N-(3-nitrophenyl)thiophene-3-carboxamide
CID 43424540
N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 47443678
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
5-bromo-N-(3-ethynylphenyl)-3-methylfuran-2-carboxamide
CID 47242813
5-bromo-N-[3-[(2-methoxyacetyl)amino]phenyl]thiophene-3-carboxamide
CID 39862378
2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
CID 55116246
3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide
CID 81499843
5-bromo-N-(4-chlorophenyl)thiophene-3-carboxamide
CID 43424533
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide
CID 107963980

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide (CID 39677708) is 5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide is C#Cc1cccc(NC(=O)c2csc(Br)c2)c1.
What is the InChIKey of 5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide?
The InChIKey is MULMAEFFKAVVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNOS/c1-2-9-4-3-5-11(6-9)15-13(16)10-7-12(14)17-8-10/h1,3-8H,(H,15,16).
What are the key properties of 5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide?
5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide has a molecular weight of 306.18 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide is sourced from PubChem (CID 39677708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).