3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide

C13H19BrN2OS — CID 55150022

IUPAC3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
SMILESCC(CNC(=O)c1sccc1Br)CN1CCCC1
InChIInChI=1S/C13H19BrN2OS/c1-10(9-16-5-2-3-6-16)8-15-13(17)12-11(14)4-7-18-12/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,15,17)
InChIKeyBLMKJMOQLBQKJK-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.97
Rot. Bonds5

About 3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide

3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide (PubChem CID 55150022) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
PubChem CID55150022
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
SMILESCC(CNC(=O)c1sccc1Br)CN1CCCC1
InChIInChI=1S/C13H19BrN2OS/c1-10(9-16-5-2-3-6-16)8-15-13(17)12-11(14)4-7-18-12/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,15,17)
InChIKeyBLMKJMOQLBQKJK-UHFFFAOYSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide (CID 55150022) is 3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide is CC(CNC(=O)c1sccc1Br)CN1CCCC1.
What is the InChIKey of 3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide?
The InChIKey is BLMKJMOQLBQKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-10(9-16-5-2-3-6-16)8-15-13(17)12-11(14)4-7-18-12/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,15,17).
What are the key properties of 3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide?
3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide has a molecular weight of 331.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 55150022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).