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

C16H16BrFN2OS — CID 9299962

IUPAC2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide
SMILESC=CCN(CC(=O)Nc1ccc(F)cc1)Cc1ccc(Br)s1
InChIInChI=1S/C16H16BrFN2OS/c1-2-9-20(10-14-7-8-15(17)22-14)11-16(21)19-13-5-3-12(18)4-6-13/h2-8H,1,9-11H2,(H,19,21)
InChIKeyVZYROJGAANUFLT-UHFFFAOYSA-N
MW383.29 g/mol
LogP4.28
Rot. Bonds7

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

2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide (PubChem CID 9299962) has the molecular formula C16H16BrFN2OS and a molecular weight of 383.29 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide
PubChem CID9299962
Molecular FormulaC16H16BrFN2OS
Molecular Weight383.29 g/mol
Exact Mass382.02
IUPAC Name2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide
SMILESC=CCN(CC(=O)Nc1ccc(F)cc1)Cc1ccc(Br)s1
InChIInChI=1S/C16H16BrFN2OS/c1-2-9-20(10-14-7-8-15(17)22-14)11-16(21)19-13-5-3-12(18)4-6-13/h2-8H,1,9-11H2,(H,19,21)
InChIKeyVZYROJGAANUFLT-UHFFFAOYSA-N
XLogP4.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide
CID 9299825
3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326611
2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9299712
N-(2-bromo-4,6-difluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetamide
CID 78828504
4-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
CID 9298098
2-[(5-bromothiophen-2-yl)methyl-ethylamino]-N-(5-fluoro-2-methylphenyl)acetamide
CID 18191770
2-[benzyl(prop-2-enyl)amino]-N-(4-ethylphenyl)acetamide
CID 55598658
N-(4-piperidin-1-ylphenyl)-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]acetamide
CID 78808517
N-(4-fluorophenyl)-2-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 26055171
3-[[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]amino]-N,N-diethylbenzamide
CID 8694053
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(3,4-dimethylphenyl)acetamide
CID 9299122
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-propan-2-ylphenyl)acetamide
CID 9298290

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide (CID 9299962) is 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide is C=CCN(CC(=O)Nc1ccc(F)cc1)Cc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide?
The InChIKey is VZYROJGAANUFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2OS/c1-2-9-20(10-14-7-8-15(17)22-14)11-16(21)19-13-5-3-12(18)4-6-13/h2-8H,1,9-11H2,(H,19,21).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide?
2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide has a molecular weight of 383.29 g/mol, XLogP of 4.28, 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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 9299962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).