3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide

C11H6ClF3N2O2S — CID 790250

IUPAC3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)C(F)(F)F)c1sc2ccccc2c1Cl
InChIInChI=1S/C11H6ClF3N2O2S/c12-7-5-3-1-2-4-6(5)20-8(7)9(18)16-17-10(19)11(13,14)15/h1-4H,(H,16,18)(H,17,19)
InChIKeyRNPXFZOHCKGYDU-UHFFFAOYSA-N
MW322.70 g/mol
LogP2.88
Rot. Bonds1

About 3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide

3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 790250) has the molecular formula C11H6ClF3N2O2S and a molecular weight of 322.70 g/mol. Its IUPAC name is 3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide
PubChem CID790250
Molecular FormulaC11H6ClF3N2O2S
Molecular Weight322.70 g/mol
Exact Mass321.98
IUPAC Name3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)C(F)(F)F)c1sc2ccccc2c1Cl
InChIInChI=1S/C11H6ClF3N2O2S/c12-7-5-3-1-2-4-6(5)20-8(7)9(18)16-17-10(19)11(13,14)15/h1-4H,(H,16,18)(H,17,19)
InChIKeyRNPXFZOHCKGYDU-UHFFFAOYSA-N
XLogP2.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide (CID 790250) is 3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide is O=C(NNC(=O)C(F)(F)F)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is RNPXFZOHCKGYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O2S/c12-7-5-3-1-2-4-6(5)20-8(7)9(18)16-17-10(19)11(13,14)15/h1-4H,(H,16,18)(H,17,19).
What are the key properties of 3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 322.70 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 790250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).