3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide

C17H13ClN2O2S — CID 671817

IUPAC3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide
SMILESO=C(Cc1ccccc1)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H13ClN2O2S/c18-15-12-8-4-5-9-13(12)23-16(15)17(22)20-19-14(21)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21)(H,20,22)
InChIKeyHDBDGCCHJMXREE-UHFFFAOYSA-N
MW344.82 g/mol
LogP3.56
Rot. Bonds3

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

3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 671817) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is 3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide
PubChem CID671817
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide
SMILESO=C(Cc1ccccc1)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H13ClN2O2S/c18-15-12-8-4-5-9-13(12)23-16(15)17(22)20-19-14(21)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21)(H,20,22)
InChIKeyHDBDGCCHJMXREE-UHFFFAOYSA-N
XLogP3.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 53.56
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-phenylacetyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide (CID 671817) is 3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide is O=C(Cc1ccccc1)NNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is HDBDGCCHJMXREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c18-15-12-8-4-5-9-13(12)23-16(15)17(22)20-19-14(21)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21)(H,20,22).
What are the key properties of 3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 344.82 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(2-phenylacetyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 671817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).