2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide

C10H10Cl3NOS — CID 13037002

IUPAC2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
SMILESO=C(NC1CCCc2sccc21)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NOS/c11-10(12,13)9(15)14-7-2-1-3-8-6(7)4-5-16-8/h4-5,7H,1-3H2,(H,14,15)
InChIKeyPKJYHHLBOMNKEQ-UHFFFAOYSA-N
MW298.62 g/mol
LogP3.61
Rot. Bonds1

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

2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide (PubChem CID 13037002) has the molecular formula C10H10Cl3NOS and a molecular weight of 298.62 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
PubChem CID13037002
Molecular FormulaC10H10Cl3NOS
Molecular Weight298.62 g/mol
Exact Mass296.95
IUPAC Name2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
SMILESO=C(NC1CCCc2sccc21)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NOS/c11-10(12,13)9(15)14-7-2-1-3-8-6(7)4-5-16-8/h4-5,7H,1-3H2,(H,14,15)
InChIKeyPKJYHHLBOMNKEQ-UHFFFAOYSA-N
XLogP3.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.62
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide (CID 13037002) is 2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide is O=C(NC1CCCc2sccc21)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide?
The InChIKey is PKJYHHLBOMNKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3NOS/c11-10(12,13)9(15)14-7-2-1-3-8-6(7)4-5-16-8/h4-5,7H,1-3H2,(H,14,15).
What are the key properties of 2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide?
2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide has a molecular weight of 298.62 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide is sourced from PubChem (CID 13037002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).