3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide

C16H16BrFN2O2S — CID 55594921

IUPAC3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)NC(CC(=O)NCc1cc(Br)ccc1F)c1cccs1
InChIInChI=1S/C16H16BrFN2O2S/c1-10(21)20-14(15-3-2-6-23-15)8-16(22)19-9-11-7-12(17)4-5-13(11)18/h2-7,14H,8-9H2,1H3,(H,19,22)(H,20,21)
InChIKeyHIPJLVURCWKWHX-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.53
Rot. Bonds6

About 3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide

3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide (PubChem CID 55594921) has the molecular formula C16H16BrFN2O2S and a molecular weight of 399.29 g/mol. Its IUPAC name is 3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide
PubChem CID55594921
Molecular FormulaC16H16BrFN2O2S
Molecular Weight399.29 g/mol
Exact Mass398.01
IUPAC Name3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)NC(CC(=O)NCc1cc(Br)ccc1F)c1cccs1
InChIInChI=1S/C16H16BrFN2O2S/c1-10(21)20-14(15-3-2-6-23-15)8-16(22)19-9-11-7-12(17)4-5-13(11)18/h2-7,14H,8-9H2,1H3,(H,19,22)(H,20,21)
InChIKeyHIPJLVURCWKWHX-UHFFFAOYSA-N
XLogP3.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 42889680
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CID 42961698
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CID 46524670
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CID 53517411
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CID 71806882
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CID 110200147
CID 110200147

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of 3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide (CID 55594921) is 3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for 3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide is CC(=O)NC(CC(=O)NCc1cc(Br)ccc1F)c1cccs1.
What is the InChIKey of 3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide?
The InChIKey is HIPJLVURCWKWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O2S/c1-10(21)20-14(15-3-2-6-23-15)8-16(22)19-9-11-7-12(17)4-5-13(11)18/h2-7,14H,8-9H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide?
3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide has a molecular weight of 399.29 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 55594921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).