2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide

C10H8Cl3NO2S — CID 13037010

IUPAC2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide
SMILESO=C1CCC(NC(=O)C(Cl)(Cl)Cl)c2ccsc21
InChIInChI=1S/C10H8Cl3NO2S/c11-10(12,13)9(16)14-6-1-2-7(15)8-5(6)3-4-17-8/h3-4,6H,1-2H2,(H,14,16)
InChIKeyQNLJYFUIWKDPMY-UHFFFAOYSA-N
MW312.61 g/mol
LogP3.25
Rot. Bonds1

About 2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide

2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide (PubChem CID 13037010) has the molecular formula C10H8Cl3NO2S and a molecular weight of 312.61 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide
PubChem CID13037010
Molecular FormulaC10H8Cl3NO2S
Molecular Weight312.61 g/mol
Exact Mass310.93
IUPAC Name2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide
SMILESO=C1CCC(NC(=O)C(Cl)(Cl)Cl)c2ccsc21
InChIInChI=1S/C10H8Cl3NO2S/c11-10(12,13)9(16)14-6-1-2-7(15)8-5(6)3-4-17-8/h3-4,6H,1-2H2,(H,14,16)
InChIKeyQNLJYFUIWKDPMY-UHFFFAOYSA-N
XLogP3.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.61
LogP ≤ 53.25
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 2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide (CID 13037010) is 2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide is O=C1CCC(NC(=O)C(Cl)(Cl)Cl)c2ccsc21.
What is the InChIKey of 2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide?
The InChIKey is QNLJYFUIWKDPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO2S/c11-10(12,13)9(16)14-6-1-2-7(15)8-5(6)3-4-17-8/h3-4,6H,1-2H2,(H,14,16).
What are the key properties of 2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide?
2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide has a molecular weight of 312.61 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)acetamide is sourced from PubChem (CID 13037010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).