2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide

C17H18BrFN2OS — CID 9300087

IUPAC2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide
SMILESC=CCN(CC(=O)Nc1ccc(C)cc1F)Cc1ccc(Br)s1
InChIInChI=1S/C17H18BrFN2OS/c1-3-8-21(10-13-5-7-16(18)23-13)11-17(22)20-15-6-4-12(2)9-14(15)19/h3-7,9H,1,8,10-11H2,2H3,(H,20,22)
InChIKeyVGSGADXJQPLLQU-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.58
Rot. Bonds7

About 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide

2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide (PubChem CID 9300087) has the molecular formula C17H18BrFN2OS and a molecular weight of 397.31 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide
PubChem CID9300087
Molecular FormulaC17H18BrFN2OS
Molecular Weight397.31 g/mol
Exact Mass396.03
IUPAC Name2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide
SMILESC=CCN(CC(=O)Nc1ccc(C)cc1F)Cc1ccc(Br)s1
InChIInChI=1S/C17H18BrFN2OS/c1-3-8-21(10-13-5-7-16(18)23-13)11-17(22)20-15-6-4-12(2)9-14(15)19/h3-7,9H,1,8,10-11H2,2H3,(H,20,22)
InChIKeyVGSGADXJQPLLQU-UHFFFAOYSA-N
XLogP4.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide (CID 9300087) is 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide is C=CCN(CC(=O)Nc1ccc(C)cc1F)Cc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide?
The InChIKey is VGSGADXJQPLLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2OS/c1-3-8-21(10-13-5-7-16(18)23-13)11-17(22)20-15-6-4-12(2)9-14(15)19/h3-7,9H,1,8,10-11H2,2H3,(H,20,22).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide?
2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide has a molecular weight of 397.31 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 9300087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).