2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide

C9H3Br3F3NO2S — CID 10254826

IUPAC2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide
SMILESO=C1c2c(Br)sc(Br)c2[C@@H](NC(=O)C(F)(F)F)[C@@H]1Br
InChIInChI=1S/C9H3Br3F3NO2S/c10-3-4(16-8(18)9(13,14)15)1-2(5(3)17)7(12)19-6(1)11/h3-4H,(H,16,18)/t3-,4+/m0/s1
InChIKeyIFSRPZREBSTVHH-IUYQGCFVSA-N
MW485.90 g/mol
LogP3.95
Rot. Bonds1

About 2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide

2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide (PubChem CID 10254826) has the molecular formula C9H3Br3F3NO2S and a molecular weight of 485.90 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide
PubChem CID10254826
Molecular FormulaC9H3Br3F3NO2S
Molecular Weight485.90 g/mol
Exact Mass482.74
IUPAC Name2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide
SMILESO=C1c2c(Br)sc(Br)c2[C@@H](NC(=O)C(F)(F)F)[C@@H]1Br
InChIInChI=1S/C9H3Br3F3NO2S/c10-3-4(16-8(18)9(13,14)15)1-2(5(3)17)7(12)19-6(1)11/h3-4H,(H,16,18)/t3-,4+/m0/s1
InChIKeyIFSRPZREBSTVHH-IUYQGCFVSA-N
XLogP3.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.90
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide (CID 10254826) is 2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide is O=C1c2c(Br)sc(Br)c2[C@@H](NC(=O)C(F)(F)F)[C@@H]1Br.
What is the InChIKey of 2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide?
The InChIKey is IFSRPZREBSTVHH-IUYQGCFVSA-N. The full InChI is InChI=1S/C9H3Br3F3NO2S/c10-3-4(16-8(18)9(13,14)15)1-2(5(3)17)7(12)19-6(1)11/h3-4H,(H,16,18)/t3-,4+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide?
2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide has a molecular weight of 485.90 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(5S,6R)-1,3,5-tribromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]acetamide is sourced from PubChem (CID 10254826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).