3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide

C18H14Cl2N2O3S — CID 4944160

IUPAC3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
SMILESCC(Oc1ccc(Cl)cc1)C(=O)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H14Cl2N2O3S/c1-10(25-12-8-6-11(19)7-9-12)17(23)21-22-18(24)16-15(20)13-4-2-3-5-14(13)26-16/h2-10H,1H3,(H,21,23)(H,22,24)
InChIKeyAIJQXZPZXVBVTQ-UHFFFAOYSA-N
MW409.29 g/mol
LogP4.44
Rot. Bonds4

About 3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide

3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 4944160) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is 3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
PubChem CID4944160
Molecular FormulaC18H14Cl2N2O3S
Molecular Weight409.29 g/mol
Exact Mass408.01
IUPAC Name3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
SMILESCC(Oc1ccc(Cl)cc1)C(=O)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H14Cl2N2O3S/c1-10(25-12-8-6-11(19)7-9-12)17(23)21-22-18(24)16-15(20)13-4-2-3-5-14(13)26-16/h2-10H,1H3,(H,21,23)(H,22,24)
InChIKeyAIJQXZPZXVBVTQ-UHFFFAOYSA-N
XLogP4.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.44
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'-[(2S)-2-(4-fluorophenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9091776
3-chloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17169496
3-chloro-N'-[2-(4-chlorophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3486238
N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9088688
3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide
CID 3432281
3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
CID 9087422
N-[1-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 3909200
3-chloro-N'-[2-(2-methylphenoxy)butanoyl]-1-benzothiophene-2-carbohydrazide
CID 4932040
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
N'-[2-(4-tert-butylphenoxy)propanoyl]-4-chlorobenzohydrazide
CID 17046478
4-chloro-N'-[2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 24638274
N'-[(2S)-2-(4-chlorophenoxy)propanoyl]-4-fluorobenzohydrazide
CID 684854

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide (CID 4944160) is 3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide is CC(Oc1ccc(Cl)cc1)C(=O)NNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is AIJQXZPZXVBVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c1-10(25-12-8-6-11(19)7-9-12)17(23)21-22-18(24)16-15(20)13-4-2-3-5-14(13)26-16/h2-10H,1H3,(H,21,23)(H,22,24).
What are the key properties of 3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 409.29 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 4944160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).