4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide

C13H15BrN2OS — CID 113231385

IUPAC4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide
SMILESCCc1ccc(CNC(=O)c2cc(Br)cn2C)s1
InChIInChI=1S/C13H15BrN2OS/c1-3-10-4-5-11(18-10)7-15-13(17)12-6-9(14)8-16(12)2/h4-6,8H,3,7H2,1-2H3,(H,15,17)
InChIKeyNCSDSDYFLSJKRQ-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.34
Rot. Bonds4

About 4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide

4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide (PubChem CID 113231385) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide
PubChem CID113231385
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide
SMILESCCc1ccc(CNC(=O)c2cc(Br)cn2C)s1
InChIInChI=1S/C13H15BrN2OS/c1-3-10-4-5-11(18-10)7-15-13(17)12-6-9(14)8-16(12)2/h4-6,8H,3,7H2,1-2H3,(H,15,17)
InChIKeyNCSDSDYFLSJKRQ-UHFFFAOYSA-N
XLogP3.34
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide
CID 81090225
4-bromo-1-methyl-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 43411105
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 32831369
4-bromo-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 71994745
4-bromo-1-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrole-2-carboxamide
CID 55171880
4-bromo-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65111825
4-amino-3-bromo-N-[(5-ethylthiophen-2-yl)methyl]benzamide
CID 106011768
5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 99355657
4-bromo-N-(4-bromo-2-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 81003777
4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 114693723
N-[(5-ethylthiophen-2-yl)methyl]-2,6-dihydroxybenzamide
CID 103749033
4-bromo-1-methyl-N-[(1-methylcyclopropyl)methyl]pyrrole-2-carboxamide
CID 103722169

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide (CID 113231385) is 4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide is CCc1ccc(CNC(=O)c2cc(Br)cn2C)s1.
What is the InChIKey of 4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is NCSDSDYFLSJKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-3-10-4-5-11(18-10)7-15-13(17)12-6-9(14)8-16(12)2/h4-6,8H,3,7H2,1-2H3,(H,15,17).
What are the key properties of 4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide?
4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 327.25 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 113231385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).