3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide

C17H19ClN2O3S — CID 1013797

IUPAC3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C17H19ClN2O3S/c1-23-11-7-8-12-13(9-11)24-15(14(12)18)17(22)20-19-16(21)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,19,21)(H,20,22)
InChIKeyXVNFZRUDIVUZHB-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.90
Rot. Bonds3

About 3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide

3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide (PubChem CID 1013797) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is 3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide
PubChem CID1013797
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC Name3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C17H19ClN2O3S/c1-23-11-7-8-12-13(9-11)24-15(14(12)18)17(22)20-19-16(21)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,19,21)(H,20,22)
InChIKeyXVNFZRUDIVUZHB-UHFFFAOYSA-N
XLogP3.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide (CID 1013797) is 3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide is COc1ccc2c(Cl)c(C(=O)NNC(=O)C3CCCCC3)sc2c1.
What is the InChIKey of 3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide?
The InChIKey is XVNFZRUDIVUZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S/c1-23-11-7-8-12-13(9-11)24-15(14(12)18)17(22)20-19-16(21)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide has a molecular weight of 366.87 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(cyclohexanecarbonyl)-6-methoxy-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 1013797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).