N'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide

C17H17ClN2O2S — CID 2836994

IUPACN'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)C1CC2CCC1C2)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H17ClN2O2S/c18-14-11-3-1-2-4-13(11)23-15(14)17(22)20-19-16(21)12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8H2,(H,19,21)(H,20,22)
InChIKeyLAZRVSMNESJTSW-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.75
Rot. Bonds2

About N'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide

N'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide (PubChem CID 2836994) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is N'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide
PubChem CID2836994
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC NameN'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)C1CC2CCC1C2)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H17ClN2O2S/c18-14-11-3-1-2-4-13(11)23-15(14)17(22)20-19-16(21)12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8H2,(H,19,21)(H,20,22)
InChIKeyLAZRVSMNESJTSW-UHFFFAOYSA-N
XLogP3.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.75
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 N'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide (CID 2836994) is N'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide is O=C(NNC(=O)C1CC2CCC1C2)c1sc2ccccc2c1Cl.
What is the InChIKey of N'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide?
The InChIKey is LAZRVSMNESJTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c18-14-11-3-1-2-4-13(11)23-15(14)17(22)20-19-16(21)12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8H2,(H,19,21)(H,20,22).
What are the key properties of N'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide?
N'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide has a molecular weight of 348.86 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(bicyclo[2.2.1]heptane-2-carbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 2836994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).