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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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).