4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide

C13H16BrN3OS — CID 2971029

IUPAC4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)NCCCn2ccnc2)cc1Br
InChIInChI=1S/C13H16BrN3OS/c1-2-11-10(14)8-12(19-11)13(18)16-4-3-6-17-7-5-15-9-17/h5,7-9H,2-4,6H2,1H3,(H,16,18)
InChIKeyWWMMGMPGFTUJST-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.09
Rot. Bonds6

About 4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide

4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide (PubChem CID 2971029) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide
PubChem CID2971029
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)NCCCn2ccnc2)cc1Br
InChIInChI=1S/C13H16BrN3OS/c1-2-11-10(14)8-12(19-11)13(18)16-4-3-6-17-7-5-15-9-17/h5,7-9H,2-4,6H2,1H3,(H,16,18)
InChIKeyWWMMGMPGFTUJST-UHFFFAOYSA-N
XLogP3.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide?
The IUPAC name of 4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide (CID 2971029) is 4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide is CCc1sc(C(=O)NCCCn2ccnc2)cc1Br.
What is the InChIKey of 4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide?
The InChIKey is WWMMGMPGFTUJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-2-11-10(14)8-12(19-11)13(18)16-4-3-6-17-7-5-15-9-17/h5,7-9H,2-4,6H2,1H3,(H,16,18).
What are the key properties of 4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide?
4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide has a molecular weight of 342.26 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 2971029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).