5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide

C19H16BrFN2O2S2 — CID 55890788

IUPAC5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCN(CC(=O)N(Cc1cccs1)c1ccc(F)cc1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C19H16BrFN2O2S2/c1-22(19(25)16-8-9-17(20)27-16)12-18(24)23(11-15-3-2-10-26-15)14-6-4-13(21)5-7-14/h2-10H,11-12H2,1H3
InChIKeyMIYAHJJEGOBNPA-UHFFFAOYSA-N
MW467.39 g/mol
LogP5.02
Rot. Bonds6

About 5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide

5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide (PubChem CID 55890788) has the molecular formula C19H16BrFN2O2S2 and a molecular weight of 467.39 g/mol. Its IUPAC name is 5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
PubChem CID55890788
Molecular FormulaC19H16BrFN2O2S2
Molecular Weight467.39 g/mol
Exact Mass465.98
IUPAC Name5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCN(CC(=O)N(Cc1cccs1)c1ccc(F)cc1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C19H16BrFN2O2S2/c1-22(19(25)16-8-9-17(20)27-16)12-18(24)23(11-15-3-2-10-26-15)14-6-4-13(21)5-7-14/h2-10H,11-12H2,1H3
InChIKeyMIYAHJJEGOBNPA-UHFFFAOYSA-N
XLogP5.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 17010905
N-(4-fluorophenyl)-2,4,5-trimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 55891165
4-fluoro-N-(4-methylphenyl)-N-(thiophen-2-ylmethyl)benzamide
CID 17012063
N-(4-fluorophenyl)-3,4,5-trimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 17013553
N-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 8788912
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
5-bromo-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 27794621
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 55892188
4-fluoro-N-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 18114254
5-bromo-N-[2-[ethyl(2-ethylbutyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55873207
2-bromo-N-phenyl-N-(thiophen-2-ylmethyl)acetamide
CID 14292484
N-(4-fluorophenyl)-2-(pyridin-3-ylmethylsulfanyl)-N-(thiophen-2-ylmethyl)acetamide
CID 55891678

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide (CID 55890788) is 5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide is CN(CC(=O)N(Cc1cccs1)c1ccc(F)cc1)C(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The InChIKey is MIYAHJJEGOBNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O2S2/c1-22(19(25)16-8-9-17(20)27-16)12-18(24)23(11-15-3-2-10-26-15)14-6-4-13(21)5-7-14/h2-10H,11-12H2,1H3.
What are the key properties of 5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide has a molecular weight of 467.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[4-fluoro-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 55890788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).