4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide

C12H11BrN2OS — CID 47116125

IUPAC4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C12H11BrN2OS/c1-17-11-5-3-2-4-9(11)15-12(16)10-6-8(13)7-14-10/h2-7,14H,1H3,(H,15,16)
InChIKeyXSSKIGQOYDIFJL-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.75
Rot. Bonds3

About 4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide

4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide (PubChem CID 47116125) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide
PubChem CID47116125
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C12H11BrN2OS/c1-17-11-5-3-2-4-9(11)15-12(16)10-6-8(13)7-14-10/h2-7,14H,1H3,(H,15,16)
InChIKeyXSSKIGQOYDIFJL-UHFFFAOYSA-N
XLogP3.75
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(3-hydroxy-2-methylphenyl)-1H-pyrrole-2-carboxamide
CID 64793249
4-bromo-N-(2-methylquinolin-8-yl)-1H-pyrrole-2-carboxamide
CID 62954640
4-bromo-N-[2-(cyclopropylcarbamoyl)phenyl]-1H-pyrrole-2-carboxamide
CID 34284736
4-bromo-N-(2,5-difluorophenyl)-1H-pyrrole-2-carboxamide
CID 43410581
N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136666365
4-bromo-N-(2-hydroxy-4-methylphenyl)-1H-pyrrole-2-carboxamide
CID 18109016
4-bromo-N-(2-methyl-3-nitrophenyl)-1H-pyrrole-2-carboxamide
CID 18097680
4-bromo-N-(2-methylquinolin-4-yl)-1H-pyrrole-2-carboxamide
CID 43411205
4-bromo-N-(2,4,5-trichlorophenyl)-1H-pyrrole-2-carboxamide
CID 43410594
4-bromo-N-(2,4-dichlorophenyl)-1H-pyrrole-2-carboxamide
CID 36679405
5-bromo-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 62072760
4-bromo-N-(2,5-dichlorophenyl)-1H-pyrrole-2-carboxamide
CID 43410564

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide (CID 47116125) is 4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide is CSc1ccccc1NC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is XSSKIGQOYDIFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-17-11-5-3-2-4-9(11)15-12(16)10-6-8(13)7-14-10/h2-7,14H,1H3,(H,15,16).
What are the key properties of 4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide?
4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 311.20 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 47116125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).