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

C11H12BrN3OS — CID 2971078

IUPAC5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc(Br)s1
InChIInChI=1S/C11H12BrN3OS/c12-10-3-2-9(17-10)11(16)14-4-1-6-15-7-5-13-8-15/h2-3,5,7-8H,1,4,6H2,(H,14,16)
InChIKeyDLTQSIHYQATZGI-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.53
Rot. Bonds5

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

5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide (PubChem CID 2971078) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide
PubChem CID2971078
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc(Br)s1
InChIInChI=1S/C11H12BrN3OS/c12-10-3-2-9(17-10)11(16)14-4-1-6-15-7-5-13-8-15/h2-3,5,7-8H,1,4,6H2,(H,14,16)
InChIKeyDLTQSIHYQATZGI-UHFFFAOYSA-N
XLogP2.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.53
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 5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide (CID 2971078) is 5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide is O=C(NCCCn1ccnc1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide?
The InChIKey is DLTQSIHYQATZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c12-10-3-2-9(17-10)11(16)14-4-1-6-15-7-5-13-8-15/h2-3,5,7-8H,1,4,6H2,(H,14,16).
What are the key properties of 5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide?
5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide has a molecular weight of 314.21 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 2971078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).