N-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide

C9H3BrCl2F3NO2S — CID 10069354

IUPACN-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide
SMILESO=C1c2c(Cl)sc(Cl)c2[C@@H](NC(=O)C(F)(F)F)[C@@H]1Br
InChIInChI=1S/C9H3BrCl2F3NO2S/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
InChIKeyVLUDPANXNVMZMU-IUYQGCFVSA-N
MW397.00 g/mol
LogP3.73
Rot. Bonds1

About N-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide

N-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide (PubChem CID 10069354) has the molecular formula C9H3BrCl2F3NO2S and a molecular weight of 397.00 g/mol. Its IUPAC name is N-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide
PubChem CID10069354
Molecular FormulaC9H3BrCl2F3NO2S
Molecular Weight397.00 g/mol
Exact Mass394.84
IUPAC NameN-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide
SMILESO=C1c2c(Cl)sc(Cl)c2[C@@H](NC(=O)C(F)(F)F)[C@@H]1Br
InChIInChI=1S/C9H3BrCl2F3NO2S/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
InChIKeyVLUDPANXNVMZMU-IUYQGCFVSA-N
XLogP3.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.00
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide (CID 10069354) is N-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide is O=C1c2c(Cl)sc(Cl)c2[C@@H](NC(=O)C(F)(F)F)[C@@H]1Br.
What is the InChIKey of N-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide?
The InChIKey is VLUDPANXNVMZMU-IUYQGCFVSA-N. The full InChI is InChI=1S/C9H3BrCl2F3NO2S/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 N-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide?
N-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide has a molecular weight of 397.00 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6R)-5-bromo-1,3-dichloro-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10069354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).