5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide

C12H18BrN2O2S+ — CID 2225397

IUPAC5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1ccc(Br)s1
InChIInChI=1S/C12H17BrN2O2S/c13-11-3-2-10(18-11)12(16)14-4-1-5-15-6-8-17-9-7-15/h2-3H,1,4-9H2,(H,14,16)/p+1
InChIKeyNJESGTKAAQYDNZ-UHFFFAOYSA-O
MW334.26 g/mol
LogP0.55
Rot. Bonds5

About 5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide

5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide (PubChem CID 2225397) has the molecular formula C12H18BrN2O2S+ and a molecular weight of 334.26 g/mol. Its IUPAC name is 5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide
PubChem CID2225397
Molecular FormulaC12H18BrN2O2S+
Molecular Weight334.26 g/mol
Exact Mass333.03
IUPAC Name5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1ccc(Br)s1
InChIInChI=1S/C12H17BrN2O2S/c13-11-3-2-10(18-11)12(16)14-4-1-5-15-6-8-17-9-7-15/h2-3H,1,4-9H2,(H,14,16)/p+1
InChIKeyNJESGTKAAQYDNZ-UHFFFAOYSA-O
XLogP0.55
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide (CID 2225397) is 5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide is O=C(NCCC[NH+]1CCOCC1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide?
The InChIKey is NJESGTKAAQYDNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17BrN2O2S/c13-11-3-2-10(18-11)12(16)14-4-1-5-15-6-8-17-9-7-15/h2-3H,1,4-9H2,(H,14,16)/p+1.
What are the key properties of 5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide?
5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide has a molecular weight of 334.26 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-morpholin-4-ium-4-ylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 2225397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).