3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide

C9H6ClFN2OS — CID 692995

IUPAC3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C9H6ClFN2OS/c10-7-5-2-1-4(11)3-6(5)15-8(7)9(14)13-12/h1-3H,12H2,(H,13,14)
InChIKeySMWWKYQXDCAXQJ-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.30
Rot. Bonds1

About 3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide

3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide (PubChem CID 692995) has the molecular formula C9H6ClFN2OS and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide
PubChem CID692995
Molecular FormulaC9H6ClFN2OS
Molecular Weight244.68 g/mol
Exact Mass243.99
IUPAC Name3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C9H6ClFN2OS/c10-7-5-2-1-4(11)3-6(5)15-8(7)9(14)13-12/h1-3H,12H2,(H,13,14)
InChIKeySMWWKYQXDCAXQJ-UHFFFAOYSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide (CID 692995) is 3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide is NNC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide?
The InChIKey is SMWWKYQXDCAXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2OS/c10-7-5-2-1-4(11)3-6(5)15-8(7)9(14)13-12/h1-3H,12H2,(H,13,14).
What are the key properties of 3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide?
3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide has a molecular weight of 244.68 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 692995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).