3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide

C20H19ClN2O3S — CID 4932040

IUPAC3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide
SMILESCCC(Oc1ccccc1C)C(=O)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H19ClN2O3S/c1-3-14(26-15-10-6-4-8-12(15)2)19(24)22-23-20(25)18-17(21)13-9-5-7-11-16(13)27-18/h4-11,14H,3H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyUKLTWYDBLQLGQP-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.48
Rot. Bonds5

About 3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide

3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 4932040) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide
PubChem CID4932040
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide
SMILESCCC(Oc1ccccc1C)C(=O)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H19ClN2O3S/c1-3-14(26-15-10-6-4-8-12(15)2)19(24)22-23-20(25)18-17(21)13-9-5-7-11-16(13)27-18/h4-11,14H,3H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyUKLTWYDBLQLGQP-UHFFFAOYSA-N
XLogP4.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.48
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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Related Compounds

N'-(2,2-diphenylacetyl)-2-(2-methylphenoxy)butanehydrazide
CID 4932039
4-tert-butyl-N'-[2-(2-methylphenoxy)butanoyl]benzohydrazide
CID 4932135
N-[1-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 3909200
3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
CID 4944160
3,4-dimethoxy-N'-[2-(2-methylphenoxy)butanoyl]benzohydrazide
CID 4932168
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
(2-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005
2-(2-methylphenoxy)-N-propylbutanamide
CID 43909851
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N'-(2-naphthalen-1-ylacetyl)-1-benzothiophene-2-carbohydrazide
CID 3396225
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide (CID 4932040) is 3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide is CCC(Oc1ccccc1C)C(=O)NNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is UKLTWYDBLQLGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-3-14(26-15-10-6-4-8-12(15)2)19(24)22-23-20(25)18-17(21)13-9-5-7-11-16(13)27-18/h4-11,14H,3H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 402.90 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 4932040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).