N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide

C13H19BrN2OS — CID 63139828

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)C1(C)CCNC1
InChIInChI=1S/C13H19BrN2OS/c1-3-16(8-10-4-5-11(14)18-10)12(17)13(2)6-7-15-9-13/h4-5,15H,3,6-9H2,1-2H3
InChIKeyCKNLHKGRVYYVCY-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.86
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide (PubChem CID 63139828) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide
PubChem CID63139828
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)C1(C)CCNC1
InChIInChI=1S/C13H19BrN2OS/c1-3-16(8-10-4-5-11(14)18-10)12(17)13(2)6-7-15-9-13/h4-5,15H,3,6-9H2,1-2H3
InChIKeyCKNLHKGRVYYVCY-UHFFFAOYSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide (CID 63139828) is N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide is CCN(Cc1ccc(Br)s1)C(=O)C1(C)CCNC1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide?
The InChIKey is CKNLHKGRVYYVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-3-16(8-10-4-5-11(14)18-10)12(17)13(2)6-7-15-9-13/h4-5,15H,3,6-9H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide has a molecular weight of 331.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 63139828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).