(2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

C12H17BrN2OS — CID 61164827

IUPAC(2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C12H17BrN2OS/c1-2-15(8-9-5-6-11(13)17-9)12(16)10-4-3-7-14-10/h5-6,10,14H,2-4,7-8H2,1H3/t10-/m0/s1
InChIKeyQDCVSDAVAIRYAR-JTQLQIEISA-N
MW317.25 g/mol
LogP2.61
Rot. Bonds4

About (2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

(2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 61164827) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is (2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
PubChem CID61164827
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name(2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C12H17BrN2OS/c1-2-15(8-9-5-6-11(13)17-9)12(16)10-4-3-7-14-10/h5-6,10,14H,2-4,7-8H2,1H3/t10-/m0/s1
InChIKeyQDCVSDAVAIRYAR-JTQLQIEISA-N
XLogP2.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,3-dihydro-1H-indole-2-carboxamide
CID 76895076
(2R)-N,N-diethylpyrrolidine-2-carboxamide
CID 952316
cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93377066
(2R)-N-ethyl-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 93375226
N-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 60738708
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 60717412
3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837122
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride
CID 119318530
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpiperidine-2-carboxamide;hydrochloride
CID 119312649
(2S)-N-ethyl-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 93375227
N-ethyl-N-(furan-2-ylmethyl)azepane-2-carboxamide
CID 64563044
N-[(2,6-difluorophenyl)methyl]-N-ethylpiperidine-2-carboxamide
CID 119314243

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide (CID 61164827) is (2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide is CCN(Cc1ccc(Br)s1)C(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide?
The InChIKey is QDCVSDAVAIRYAR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-2-15(8-9-5-6-11(13)17-9)12(16)10-4-3-7-14-10/h5-6,10,14H,2-4,7-8H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide?
(2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 317.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 61164827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).