2,5-dibromo-N-but-3-enylthiophene-3-carboxamide

C9H9Br2NOS — CID 107962345

IUPAC2,5-dibromo-N-but-3-enylthiophene-3-carboxamide
SMILESC=CCCNC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C9H9Br2NOS/c1-2-3-4-12-9(13)6-5-7(10)14-8(6)11/h2,5H,1,3-4H2,(H,12,13)
InChIKeyPEYKLFIKQFYFLV-UHFFFAOYSA-N
MW339.05 g/mol
LogP3.58
Rot. Bonds4

About 2,5-dibromo-N-but-3-enylthiophene-3-carboxamide

2,5-dibromo-N-but-3-enylthiophene-3-carboxamide (PubChem CID 107962345) has the molecular formula C9H9Br2NOS and a molecular weight of 339.05 g/mol. Its IUPAC name is 2,5-dibromo-N-but-3-enylthiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-but-3-enylthiophene-3-carboxamide
PubChem CID107962345
Molecular FormulaC9H9Br2NOS
Molecular Weight339.05 g/mol
Exact Mass336.88
IUPAC Name2,5-dibromo-N-but-3-enylthiophene-3-carboxamide
SMILESC=CCCNC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C9H9Br2NOS/c1-2-3-4-12-9(13)6-5-7(10)14-8(6)11/h2,5H,1,3-4H2,(H,12,13)
InChIKeyPEYKLFIKQFYFLV-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.05
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-(4-hydroxybutyl)thiophene-3-carboxamide
CID 107168288
2,5-dibromo-N-(4-iodobutyl)thiophene-3-carboxamide
CID 107966422
2,5-dibromo-N-[2-(2-hydroxyethoxy)ethyl]thiophene-3-carboxamide
CID 103824764
N-(2-amino-2-oxoethyl)-2,5-dibromothiophene-3-carboxamide
CID 103673208
2,5-dibromo-N-[2-(dimethylsulfamoyl)ethyl]thiophene-3-carboxamide
CID 106339469
2,5-dibromo-N-hex-5-ynylthiophene-3-carboxamide
CID 103757999
2,5-dibromo-N-(5,5,5-trifluoropentyl)thiophene-3-carboxamide
CID 103839434
2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide
CID 113264618
4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 103790121
2,5-dibromo-N-[2-methyl-3-(methylamino)propyl]thiophene-3-carboxamide
CID 103806921
2,5-dibromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-3-carboxamide
CID 107962287
2,5-dibromo-N-(2-pyrrolidin-3-ylethyl)thiophene-3-carboxamide;hydrochloride
CID 119536966

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-but-3-enylthiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-but-3-enylthiophene-3-carboxamide (CID 107962345) is 2,5-dibromo-N-but-3-enylthiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-but-3-enylthiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-but-3-enylthiophene-3-carboxamide is C=CCCNC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-but-3-enylthiophene-3-carboxamide?
The InChIKey is PEYKLFIKQFYFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NOS/c1-2-3-4-12-9(13)6-5-7(10)14-8(6)11/h2,5H,1,3-4H2,(H,12,13).
What are the key properties of 2,5-dibromo-N-but-3-enylthiophene-3-carboxamide?
2,5-dibromo-N-but-3-enylthiophene-3-carboxamide has a molecular weight of 339.05 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-but-3-enylthiophene-3-carboxamide is sourced from PubChem (CID 107962345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).