3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide

C19H17ClN2O5S — CID 4033326

IUPAC3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)COc3ccccc3OC)sc2c1
InChIInChI=1S/C19H17ClN2O5S/c1-25-11-7-8-12-15(9-11)28-18(17(12)20)19(24)22-21-16(23)10-27-14-6-4-3-5-13(14)26-2/h3-9H,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyVMKKYLCGPBRUHF-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.41
Rot. Bonds6

About 3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide

3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 4033326) has the molecular formula C19H17ClN2O5S and a molecular weight of 420.87 g/mol. Its IUPAC name is 3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
PubChem CID4033326
Molecular FormulaC19H17ClN2O5S
Molecular Weight420.87 g/mol
Exact Mass420.05
IUPAC Name3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)COc3ccccc3OC)sc2c1
InChIInChI=1S/C19H17ClN2O5S/c1-25-11-7-8-12-15(9-11)28-18(17(12)20)19(24)22-21-16(23)10-27-14-6-4-3-5-13(14)26-2/h3-9H,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyVMKKYLCGPBRUHF-UHFFFAOYSA-N
XLogP3.41
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 24502829
3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 1013795
3-chloro-6-methoxy-N'-(thiophene-2-carbonyl)-1-benzothiophene-2-carbohydrazide
CID 1013841
3-chloro-N'-[2-(4-chlorophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3486238
3-chloro-N'-(2-naphthalen-2-yloxyacetyl)-1-benzothiophene-2-carbohydrazide
CID 1010566
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 23654372
3-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]benzohydrazide
CID 7720061
2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide
CID 71657252
N'-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)-5-methyl-1H-pyrazole-3-carbohydrazide
CID 3321461
2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide
CID 71657144
3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 17356742
3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide
CID 3432281

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide (CID 4033326) is 3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide is COc1ccc2c(Cl)c(C(=O)NNC(=O)COc3ccccc3OC)sc2c1.
What is the InChIKey of 3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is VMKKYLCGPBRUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5S/c1-25-11-7-8-12-15(9-11)28-18(17(12)20)19(24)22-21-16(23)10-27-14-6-4-3-5-13(14)26-2/h3-9H,10H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 420.87 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 4033326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).